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NCID-ZINC01656230

 MMsINC code: MMs02294743
Type: Neutral
Formula: C10H15N3O2
SMILES:   O(CCCCC)C(=O)Nc1ncccn1
InChI:   InChI=1/C10H15N3O2/c1-2-3-4-8-15-10(14)13-9-11-6-5-7-12-9/h5-7H,2-4,8H2,1H3,(H,11,12,13,14)

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Potential Energy
Epot(MMFF94)=-14.5921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -2.72781  SlogP: 2.2153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139044  Sterimol/B1: 2.37541  Sterimol/B2: 2.37603  Sterimol/B3: 3.44896
  Sterimol/B4: 3.81705  Sterimol/L: 17.0425 
 
 Surface and Volume Properties
  Accessible surface: 458.37  Positive charged surface: 360.609  Negative charged surface: 97.7615  Volume: 206
  Hydrophobic surface: 336.822  Hydrophilic surface: 121.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.