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AURORAFEINCHEMIE-ZINC06732094

 MMsINC code: MMs00480077
Type: Tautomer
Formula: C9H17N3+2
SMILES:   [NH3+]C(CCC[NH3+])c1ncccc1
InChI:   InChI=1/C9H15N3/c10-6-3-4-8(11)9-5-1-2-7-12-9/h1-2,5,7-8H,3-4,6,10-11H2/p+2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.256 g/mol  logS: 0.0093  SlogP: -0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833012  Sterimol/B1: 2.41235  Sterimol/B2: 2.84929  Sterimol/B3: 3.5296
  Sterimol/B4: 5.44753  Sterimol/L: 13.2469 
 
 Surface and Volume Properties
  Accessible surface: 405.805  Positive charged surface: 344.288  Negative charged surface: 61.517  Volume: 185.125
  Hydrophobic surface: 263.172  Hydrophilic surface: 142.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00480076
AURORAFEINCHEMIE-ZINC06732094