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PUBCHEM-ZINC04235057

 MMsINC code: MMs03105449
Type: Ionized
Formula: C10H13N4O+
SMILES:   O=C1NN=C(C1CC[NH3+])c1ccncc1
InChI:   InChI=1/C10H12N4O/c11-4-1-8-9(13-14-10(8)15)7-2-5-12-6-3-7/h2-3,5-6,8H,1,4,11H2,(H,14,15)/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.241 g/mol  logS: -0.58497  SlogP: -0.8363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112257  Sterimol/B1: 2.30958  Sterimol/B2: 3.81565  Sterimol/B3: 4.78136
  Sterimol/B4: 4.78426  Sterimol/L: 11.9156 
 
 Surface and Volume Properties
  Accessible surface: 409.364  Positive charged surface: 309.464  Negative charged surface: 99.8997  Volume: 198.875
  Hydrophobic surface: 211.591  Hydrophilic surface: 197.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03105446
PUBCHEM-ZINC04235057