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CHEMDIV-ZINC03898167

 MMsINC code: MMs00918138
Type: Neutral
Formula: C15H22N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1N1CCN(CC1)C
InChI:   InChI=1/C15H22N6O5/c1-19-2-4-20(5-3-19)15-18-9-12(16-7-17-13(9)25)21(15)14-11(24)10(23)8(6-22)26-14/h7-8,10-11,14,22-24H,2-6H2,1H3,(H,16,17,25)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.378 g/mol  logS: -1.19061  SlogP: -2.2549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117282  Sterimol/B1: 3.57603  Sterimol/B2: 3.67201  Sterimol/B3: 3.88951
  Sterimol/B4: 7.49042  Sterimol/L: 14.4098 
 
 Surface and Volume Properties
  Accessible surface: 539.658  Positive charged surface: 455.68  Negative charged surface: 83.9786  Volume: 316.5
  Hydrophobic surface: 304.016  Hydrophilic surface: 235.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00918139
CHEMDIV-ZINC03898167