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CHEMBLOCK-ZINC04287658

 MMsINC code: MMs00547112
Type: Neutral
Formula: C9H9N3O2S
SMILES:   S(c1oc(cc1)C=O)c1nnc(n1C)C
InChI:   InChI=1/C9H9N3O2S/c1-6-10-11-9(12(6)2)15-8-4-3-7(5-13)14-8/h3-5H,1-2H3

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Potential Energy
Epot(MMFF94)=30.2218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.256 g/mol  logS: -3.38562  SlogP: 2.03942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0121831  Sterimol/B1: 2.1827  Sterimol/B2: 2.5121  Sterimol/B3: 3.17611
  Sterimol/B4: 5.60021  Sterimol/L: 12.6816 
 
 Surface and Volume Properties
  Accessible surface: 416.441  Positive charged surface: 251.906  Negative charged surface: 164.535  Volume: 194.375
  Hydrophobic surface: 306.977  Hydrophilic surface: 109.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.