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APOLLO-ZINC04293752

 MMsINC code: MMs00058844
Type: Neutral
Formula: C9H14N4O3
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(N)=C1N=O
InChI:   InChI=1/C9H14N4O3/c1-5(2)4-13-7(10)6(11-16)8(14)12(3)9(13)15/h5H,4,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=34.9547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.236 g/mol  logS: -1.47091  SlogP: 0.4306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100283  Sterimol/B1: 2.37672  Sterimol/B2: 2.85828  Sterimol/B3: 4.02042
  Sterimol/B4: 6.21206  Sterimol/L: 11.4313 
 
 Surface and Volume Properties
  Accessible surface: 403.761  Positive charged surface: 266.786  Negative charged surface: 136.975  Volume: 202.75
  Hydrophobic surface: 252.979  Hydrophilic surface: 150.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.