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ASINEX-ZINC00069759

 MMsINC code: MMs00068818
Type: Ionized
Formula: C9H10N5O+
SMILES:   O=C1NC(=Nc2c1cccc2)NC(=[NH2+])N
InChI:   InChI=1/C9H9N5O/c10-8(11)14-9-12-6-4-2-1-3-5(6)7(15)13-9/h1-4H,(H5,10,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-94.6697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.213 g/mol  logS: -2.54356  SlogP: -1.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.31472e-08  Sterimol/B1: 2.09711  Sterimol/B2: 2.09744  Sterimol/B3: 3.63243
  Sterimol/B4: 5.30806  Sterimol/L: 12.9118 
 
 Surface and Volume Properties
  Accessible surface: 391.959  Positive charged surface: 259.814  Negative charged surface: 132.144  Volume: 184.125
  Hydrophobic surface: 163.495  Hydrophilic surface: 228.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs00068817
ASINEX-ZINC00069759