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NCID-ZINC00040149

 MMsINC code: MMs02213189
Type: Neutral
Formula: C10H13N5O2
SMILES:   O1C(CCC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H13N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.247 g/mol  logS: -1.7713  SlogP: 0.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604478  Sterimol/B1: 2.45332  Sterimol/B2: 2.46469  Sterimol/B3: 3.93509
  Sterimol/B4: 5.41602  Sterimol/L: 13.7646 
 
 Surface and Volume Properties
  Accessible surface: 441.616  Positive charged surface: 351.503  Negative charged surface: 90.1134  Volume: 211.125
  Hydrophobic surface: 221.885  Hydrophilic surface: 219.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.