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ASINEX-ZINC00181793

 MMsINC code: MMs00086439
Type: Neutral
Formula: C10H15N3O2
SMILES:   O=C1NC(=O)NC=C1CN1CCCCC1
InChI:   InChI=1/C10H15N3O2/c14-9-8(6-11-10(15)12-9)7-13-4-2-1-3-5-13/h6H,1-5,7H2,(H2,11,12,14,15)

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Potential Energy
Epot(MMFF94)=-12.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.249 g/mol  logS: -1.07468  SlogP: 0.1956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142701  Sterimol/B1: 2.54793  Sterimol/B2: 3.38701  Sterimol/B3: 4.20595
  Sterimol/B4: 4.58793  Sterimol/L: 12.3753 
 
 Surface and Volume Properties
  Accessible surface: 398.066  Positive charged surface: 290.54  Negative charged surface: 107.526  Volume: 196.75
  Hydrophobic surface: 242.043  Hydrophilic surface: 156.023
 
 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


MMs00086440
ASINEX-ZINC00181793