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NCID-ZINC05554443

 MMsINC code: MMs02475179
Type: Neutral
Formula: C11H13N3O2
SMILES:   O=C(N1CCCC1C(=O)N)c1cccnc1
InChI:   InChI=1/C11H13N3O2/c12-10(15)9-4-2-6-14(9)11(16)8-3-1-5-13-7-8/h1,3,5,7,9H,2,4,6H2,(H2,12,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=76.835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -0.99782  SlogP: 0.1715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856209  Sterimol/B1: 2.80465  Sterimol/B2: 3.75337  Sterimol/B3: 3.93435
  Sterimol/B4: 4.59472  Sterimol/L: 12.714 
 
 Surface and Volume Properties
  Accessible surface: 414.862  Positive charged surface: 294.2  Negative charged surface: 120.662  Volume: 204.875
  Hydrophobic surface: 277.175  Hydrophilic surface: 137.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.