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NCID-ZINC01650479

 MMsINC code: MMs02290166
Type: Neutral
Formula: C9H14N4O2
SMILES:   O=C1N(C)C(=O)N(C=C1\C=N\N(C)C)C
InChI:   InChI=1/C9H14N4O2/c1-11(2)10-5-7-6-12(3)9(15)13(4)8(7)14/h5-6H,1-4H3/b10-5+

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Potential Energy
Epot(MMFF94)=36.9586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -0.11085  SlogP: -0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216432  Sterimol/B1: 2.37556  Sterimol/B2: 2.44587  Sterimol/B3: 2.51408
  Sterimol/B4: 6.94788  Sterimol/L: 12.3786 
 
 Surface and Volume Properties
  Accessible surface: 424.665  Positive charged surface: 365.031  Negative charged surface: 59.6347  Volume: 203.125
  Hydrophobic surface: 341.492  Hydrophilic surface: 83.173
 
 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.