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IBS-ZINC00048675

 MMsINC code: MMs01728846
Type: Neutral
Formula: C12H12N5O-
SMILES:   o1cccc1CNC1=N[CH-]N2CCn3c2c1nc3
InChI:   InChI=1/C12H12N5O/c1-2-9(18-5-1)6-13-11-10-12-16(7-14-10)3-4-17(12)8-15-11/h1-2,5,7-8H,3-4,6H2,(H,13,15)/q-1

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Potential Energy
Epot(MMFF94)=100.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.262 g/mol  logS: -2.19502  SlogP: 1.49819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377032  Sterimol/B1: 2.99359  Sterimol/B2: 3.50229  Sterimol/B3: 4.39469
  Sterimol/B4: 5.08054  Sterimol/L: 14.5839 
 
 Surface and Volume Properties
  Accessible surface: 469.956  Positive charged surface: 295.809  Negative charged surface: 174.148  Volume: 223.5
  Hydrophobic surface: 363.959  Hydrophilic surface: 105.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 1  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.