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NCID-ZINC01645795

 MMsINC code: MMs02286564
Type: Neutral
Formula: C9H14N4O2
SMILES:   OCC1(CCC1)Cn1nc(nc1)C(=O)N
InChI:   InChI=1/C9H14N4O2/c10-7(15)8-11-6-13(12-8)4-9(5-14)2-1-3-9/h6,14H,1-5H2,(H2,10,15)

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Potential Energy
Epot(MMFF94)=68.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.237 g/mol  logS: -0.77728  SlogP: -0.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162613  Sterimol/B1: 2.51936  Sterimol/B2: 2.60973  Sterimol/B3: 4.60843
  Sterimol/B4: 5.68755  Sterimol/L: 12.1966 
 
 Surface and Volume Properties
  Accessible surface: 403.359  Positive charged surface: 209.944  Negative charged surface: 63.0264  Volume: 195.75
  Hydrophobic surface: 238.734  Hydrophilic surface: 164.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.