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APOLLO-ZINC04203788

 MMsINC code: MMs00056860
Type: Ionized
Formula: C9H14N3+
SMILES:   [NH2+]1CCNCC1c1cccnc1
InChI:   InChI=1/C9H13N3/c1-2-8(6-10-3-1)9-7-11-4-5-12-9/h1-3,6,9,11-12H,4-5,7H2/p+1/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.6025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.232 g/mol  logS: 0.24137  SlogP: -0.6152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139978  Sterimol/B1: 2.56538  Sterimol/B2: 2.88587  Sterimol/B3: 3.39748
  Sterimol/B4: 4.1187  Sterimol/L: 12.0532 
 
 Surface and Volume Properties
  Accessible surface: 368.288  Positive charged surface: 306.238  Negative charged surface: 62.0503  Volume: 174.75
  Hydrophobic surface: 281.92  Hydrophilic surface: 86.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00056858
APOLLO-ZINC04203788