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PUBCHEM-ZINC05425077

 MMsINC code: MMs03266345
Type: Ionized
Formula: C7H14N3+
SMILES:   [NH2+](C(Cc1nc[nH]c1)C)C
InChI:   InChI=1/C7H13N3/c1-6(8-2)3-7-4-9-5-10-7/h4-6,8H,3H2,1-2H3,(H,9,10)/p+1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.01954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.21 g/mol  logS: -0.24681  SlogP: -0.46613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082464  Sterimol/B1: 2.47811  Sterimol/B2: 2.80668  Sterimol/B3: 2.83268
  Sterimol/B4: 5.56557  Sterimol/L: 10.4648 
 
 Surface and Volume Properties
  Accessible surface: 349.537  Positive charged surface: 302.88  Negative charged surface: 46.657  Volume: 153.25
  Hydrophobic surface: 234.451  Hydrophilic surface: 115.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03266344
PUBCHEM-ZINC05425077