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CHEMDIV-ZINC00194196

 MMsINC code: MMs00837726
Type: Neutral
Formula: C7H7N5O
SMILES:   O=C(Nc1ncnc2[nH]cnc12)C
InChI:   InChI=1/C7H7N5O/c1-4(13)12-7-5-6(9-2-8-5)10-3-11-7/h2-3H,1H3,(H2,8,9,10,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.167 g/mol  logS: -1.99265  SlogP: 0.3113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109363  Sterimol/B1: 2.37492  Sterimol/B2: 2.37519  Sterimol/B3: 3.52551
  Sterimol/B4: 5.46318  Sterimol/L: 11.6944 
 
 Surface and Volume Properties
  Accessible surface: 350.437  Positive charged surface: 265.628  Negative charged surface: 84.8095  Volume: 157
  Hydrophobic surface: 183.83  Hydrophilic surface: 166.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.