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NCID-ZINC01693121

 MMsINC code: MMs02324715
Type: Neutral
Formula: C9H12N4O2
SMILES:   O(C(=O)c1cnc(nc1N)N1CC1)CC
InChI:   InChI=1/C9H12N4O2/c1-2-15-8(14)6-5-11-9(12-7(6)10)13-3-4-13/h5H,2-4H2,1H3,(H2,10,11,12)

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Potential Energy
Epot(MMFF94)=88.3532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.221 g/mol  logS: -1.70681  SlogP: 0.0555  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322431  Sterimol/B1: 2.15917  Sterimol/B2: 2.55406  Sterimol/B3: 3.0804
  Sterimol/B4: 6.43224  Sterimol/L: 14.1034 
 
 Surface and Volume Properties
  Accessible surface: 425.957  Positive charged surface: 301.828  Negative charged surface: 124.129  Volume: 193.75
  Hydrophobic surface: 272.47  Hydrophilic surface: 153.487
 
 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.