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NCID-ZINC05395595

 MMsINC code: MMs02458886
Type: Neutral
Formula: C15H22N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N3CCN(CC3)C)c2nc1
InChI:   InChI=1/C15H22N6O4/c1-19-2-4-20(5-3-19)13-10-14(17-7-16-13)21(8-18-10)15-12(24)11(23)9(6-22)25-15/h7-9,11-12,15,22-24H,2-6H2,1H3/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.379 g/mol  logS: -1.21594  SlogP: -1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383412  Sterimol/B1: 3.26584  Sterimol/B2: 3.46333  Sterimol/B3: 3.60753
  Sterimol/B4: 7.09877  Sterimol/L: 16.7529 
 
 Surface and Volume Properties
  Accessible surface: 575.165  Positive charged surface: 492.045  Negative charged surface: 83.1198  Volume: 314
  Hydrophobic surface: 347.742  Hydrophilic surface: 227.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02458887
NCID-ZINC05395595