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NCID-ZINC01576846

 MMsINC code: MMs02235312
Type: Neutral
Formula: C10H11N3O2
SMILES:   OC(=O)C(N)Cc1n[nH]c2c1cccc2
InChI:   InChI=1/C10H11N3O2/c11-7(10(14)15)5-9-6-3-1-2-4-8(6)12-13-9/h1-4,7H,5,11H2,(H,12,13)(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=51.0366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.217 g/mol  logS: -1.54275  SlogP: 0.51727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641764  Sterimol/B1: 2.53892  Sterimol/B2: 3.00865  Sterimol/B3: 3.22029
  Sterimol/B4: 6.10089  Sterimol/L: 12.4613 
 
 Surface and Volume Properties
  Accessible surface: 405.796  Positive charged surface: 246.179  Negative charged surface: 154.897  Volume: 187.875
  Hydrophobic surface: 207.872  Hydrophilic surface: 197.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.