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NCID-ZINC04975046

 MMsINC code: MMs02423110
Type: Neutral
Formula: C13H18N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(N(C)C)c2cc1
InChI:   InChI=1/C13H18N4O4/c1-16(2)11-7-3-4-17(12(7)15-6-14-11)13-10(20)9(19)8(5-18)21-13/h3-4,6,8-10,13,18-20H,5H2,1-2H3/t8-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.311 g/mol  logS: -1.51197  SlogP: -0.7957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488371  Sterimol/B1: 2.71294  Sterimol/B2: 4.01479  Sterimol/B3: 4.49756
  Sterimol/B4: 4.80916  Sterimol/L: 14.2388 
 
 Surface and Volume Properties
  Accessible surface: 503.384  Positive charged surface: 396.909  Negative charged surface: 101.355  Volume: 262.875
  Hydrophobic surface: 293.78  Hydrophilic surface: 209.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs02423111
NCID-ZINC04975046