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CHEMDIV-ZINC00213828

 MMsINC code: MMs00841253
Type: Neutral
Formula: C9H13N5O
SMILES:   OCC(Nc1ncnc2[nH]cnc12)CC
InChI:   InChI=1/C9H13N5O/c1-2-6(3-15)14-9-7-8(11-4-10-7)12-5-13-9/h4-6,15H,2-3H2,1H3,(H2,10,11,12,13,14)/t6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.9061  SlogP: 0.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184894  Sterimol/B1: 2.23091  Sterimol/B2: 2.48509  Sterimol/B3: 5.16254
  Sterimol/B4: 5.99101  Sterimol/L: 11.7151 
 
 Surface and Volume Properties
  Accessible surface: 416.269  Positive charged surface: 341.924  Negative charged surface: 74.3444  Volume: 196.125
  Hydrophobic surface: 231.724  Hydrophilic surface: 184.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.