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APOLLO-ZINC00148271

 MMsINC code: MMs00043562
Type: Ionized
Formula: C10H13N4+
SMILES:   [NH2+]1CCN(CC1)c1ncccc1C#N
InChI:   InChI=1/C10H12N4/c11-8-9-2-1-3-13-10(9)14-6-4-12-5-7-14/h1-3,12H,4-7H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.242 g/mol  logS: -0.60773  SlogP: -0.663316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105187  Sterimol/B1: 3.28011  Sterimol/B2: 3.53762  Sterimol/B3: 3.55247
  Sterimol/B4: 5.32328  Sterimol/L: 11.66 
 
 Surface and Volume Properties
  Accessible surface: 391.348  Positive charged surface: 308.466  Negative charged surface: 82.8818  Volume: 193.875
  Hydrophobic surface: 255.473  Hydrophilic surface: 135.875
 
 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:


MMs00043560
APOLLO-ZINC00148271