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IBS-ZINC02288993

 MMsINC code: MMs01824532
Type: Neutral
Formula: C9H14N6O2
SMILES:   O(CC#N)c1nc(nc(n1)NOC)NC(C)C
InChI:   InChI=1/C9H14N6O2/c1-6(2)11-7-12-8(15-16-3)14-9(13-7)17-5-4-10/h6H,5H2,1-3H3,(H2,11,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-36.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.251 g/mol  logS: -3.0035  SlogP: 0.567584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529511  Sterimol/B1: 2.49101  Sterimol/B2: 3.4324  Sterimol/B3: 4.13021
  Sterimol/B4: 8.50604  Sterimol/L: 14.1252 
 
 Surface and Volume Properties
  Accessible surface: 499.742  Positive charged surface: 370.721  Negative charged surface: 129.02  Volume: 222.625
  Hydrophobic surface: 243.18  Hydrophilic surface: 256.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.