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PUBCHEM-ZINC05521919

 MMsINC code: MMs03296248
Type: Ionized
Formula: C8H11N4O2+
SMILES:   O=C1NC(=O)Nc2c1n(cc2)CC[NH3+]
InChI:   InChI=1/C8H10N4O2/c9-2-4-12-3-1-5-6(12)7(13)11-8(14)10-5/h1,3H,2,4,9H2,(H2,10,11,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-37.7352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.202 g/mol  logS: -0.09502  SlogP: -0.7283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626508  Sterimol/B1: 2.53679  Sterimol/B2: 2.81549  Sterimol/B3: 3.19331
  Sterimol/B4: 6.3901  Sterimol/L: 10.8748 
 
 Surface and Volume Properties
  Accessible surface: 368.244  Positive charged surface: 264.254  Negative charged surface: 103.991  Volume: 173.375
  Hydrophobic surface: 140.831  Hydrophilic surface: 227.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs03296247
PUBCHEM-ZINC05521919