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NCID-ZINC01611431

 MMsINC code: MMs02262081
Type: Neutral
Formula: C10H15N3O2
SMILES:   O(CCNc1cc(cnc1)C(=O)NC)C
InChI:   InChI=1/C10H15N3O2/c1-11-10(14)8-5-9(7-12-6-8)13-3-4-15-2/h5-7,13H,3-4H2,1-2H3,(H,11,14)

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Potential Energy
Epot(MMFF94)=57.0707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -0.21197  SlogP: 0.4995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209104  Sterimol/B1: 2.58139  Sterimol/B2: 2.81813  Sterimol/B3: 2.88245
  Sterimol/B4: 5.26891  Sterimol/L: 15.827 
 
 Surface and Volume Properties
  Accessible surface: 452.281  Positive charged surface: 384.662  Negative charged surface: 67.6185  Volume: 208.375
  Hydrophobic surface: 358.469  Hydrophilic surface: 93.812
 
 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.