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NCID-ZINC01703663

 MMsINC code: MMs02332684
Type: Neutral
Formula: C12H20N5+
SMILES:   [NH2+]=C(N)c1ccc(N=NN(CCCC)C)cc1
InChI:   InChI=1/C12H19N5/c1-3-4-9-17(2)16-15-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3,(H3,13,14)/p+1/b16-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.2219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.327 g/mol  logS: -2.69938  SlogP: 0.8816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731569  Sterimol/B1: 3.34645  Sterimol/B2: 3.40021  Sterimol/B3: 3.75991
  Sterimol/B4: 5.5853  Sterimol/L: 16.2537 
 
 Surface and Volume Properties
  Accessible surface: 527.1  Positive charged surface: 409.615  Negative charged surface: 117.485  Volume: 250
  Hydrophobic surface: 380.726  Hydrophilic surface: 146.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02332685
NCID-ZINC01703663