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PUBCHEM-ZINC05117657

 MMsINC code: MMs03205224
Type: Ionized
Formula: C10H14N5+
SMILES:   [NH2+]1CCN(CC1)C1=NC=Cn2c1ncc2
InChI:   InChI=1/C10H13N5/c1-5-14(6-2-11-1)9-10-13-4-8-15(10)7-3-12-9/h3-4,7-8,11H,1-2,5-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.257 g/mol  logS: 0.07061  SlogP: -1.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065101  Sterimol/B1: 2.51067  Sterimol/B2: 3.10085  Sterimol/B3: 3.44566
  Sterimol/B4: 6.844  Sterimol/L: 11.9911 
 
 Surface and Volume Properties
  Accessible surface: 408.501  Positive charged surface: 352.778  Negative charged surface: 55.723  Volume: 201.125
  Hydrophobic surface: 296.054  Hydrophilic surface: 112.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03205223
PUBCHEM-ZINC05117657