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NCID-ZINC01596498

 MMsINC code: MMs02250477
Type: Neutral
Formula: C8H12N4O3
SMILES:   O=C1N(C)C(=O)N(C=C1NC(=O)NC)C
InChI:   InChI=1/C8H12N4O3/c1-9-7(14)10-5-4-11(2)8(15)12(3)6(5)13/h4H,1-3H3,(H2,9,10,14)

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Potential Energy
Epot(MMFF94)=10.0706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.209 g/mol  logS: -0.28041  SlogP: -0.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549664  Sterimol/B1: 2.48407  Sterimol/B2: 3.34549  Sterimol/B3: 4.61938
  Sterimol/B4: 4.69189  Sterimol/L: 12.6362 
 
 Surface and Volume Properties
  Accessible surface: 412.736  Positive charged surface: 332.591  Negative charged surface: 80.1447  Volume: 188.125
  Hydrophobic surface: 275.094  Hydrophilic surface: 137.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.