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PUBCHEM-ZINC00330480

 MMsINC code: MMs02656491
Type: Neutral
Formula: C7H10N4O3
SMILES:   O=C1N(C)C(=O)NC(NC)=C1NC=O
InChI:   InChI=1/C7H10N4O3/c1-8-5-4(9-3-12)6(13)11(2)7(14)10-5/h3,8H,1-2H3,(H,9,12)(H,10,14)

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Potential Energy
Epot(MMFF94)=20.0609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.182 g/mol  logS: -0.56316  SlogP: -1.6975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592269  Sterimol/B1: 2.57283  Sterimol/B2: 2.99809  Sterimol/B3: 3.08262
  Sterimol/B4: 6.90628  Sterimol/L: 10.8905 
 
 Surface and Volume Properties
  Accessible surface: 370.316  Positive charged surface: 290.997  Negative charged surface: 79.3186  Volume: 170.375
  Hydrophobic surface: 184.238  Hydrophilic surface: 186.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.