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PUBCHEM-ZINC06154528

 MMsINC code: MMs03566807
Type: Neutral
Formula: C9H10N4O2
SMILES:   O(C(=O)Cc1ncnc2[nH]cnc12)CC
InChI:   InChI=1/C9H10N4O2/c1-2-15-7(14)3-6-8-9(12-4-10-6)13-5-11-8/h4-5H,2-3H2,1H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=30.0031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.205 g/mol  logS: -2.39527  SlogP: 0.45847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0651267  Sterimol/B1: 2.7451  Sterimol/B2: 3.38965  Sterimol/B3: 4.3256
  Sterimol/B4: 5.09635  Sterimol/L: 13.0994 
 
 Surface and Volume Properties
  Accessible surface: 416.066  Positive charged surface: 326.134  Negative charged surface: 89.9325  Volume: 185.125
  Hydrophobic surface: 250.03  Hydrophilic surface: 166.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.