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APOLLO-ZINC02586031

 MMsINC code: MMs00055663
Type: Ionized
Formula: C10H16N3+
SMILES:   [NH2+]1CCCN(CC1)c1ccncc1
InChI:   InChI=1/C10H15N3/c1-4-11-7-9-13(8-1)10-2-5-12-6-3-10/h2-3,5-6,11H,1,4,7-9H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.8394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.259 g/mol  logS: -0.14731  SlogP: -0.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10635  Sterimol/B1: 2.85346  Sterimol/B2: 2.94952  Sterimol/B3: 3.59664
  Sterimol/B4: 5.03376  Sterimol/L: 11.4296 
 
 Surface and Volume Properties
  Accessible surface: 383.997  Positive charged surface: 332.777  Negative charged surface: 51.22  Volume: 190.75
  Hydrophobic surface: 299.6  Hydrophilic surface: 84.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00055661
APOLLO-ZINC02586031