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NCID-ZINC00392595

 MMsINC code: MMs02214802
Type: Neutral
Formula: C9H12N4O3
SMILES:   O=C1N(C)C(=O)N(C=2N(C)C(=O)N(C1=2)C)C
InChI:   InChI=1/C9H12N4O3/c1-10-5-6(11(2)8(10)15)12(3)9(16)13(4)7(5)14/h1-4H3

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Potential Energy
Epot(MMFF94)=23.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.22 g/mol  logS: -0.57203  SlogP: -0.3235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433449  Sterimol/B1: 1.969  Sterimol/B2: 2.51228  Sterimol/B3: 2.51315
  Sterimol/B4: 8.16144  Sterimol/L: 10.8382 
 
 Surface and Volume Properties
  Accessible surface: 391.811  Positive charged surface: 322.902  Negative charged surface: 68.9091  Volume: 198.625
  Hydrophobic surface: 276.115  Hydrophilic surface: 115.696
 
 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.