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NCID-ZINC05640004

 MMsINC code: MMs02481571
Type: Neutral
Formula: C13H21N4+
SMILES:   [NH2+]=C(NC)N\N=C(\CCCC)/c1ccccc1
InChI:   InChI=1/C13H20N4/c1-3-4-10-12(16-17-13(14)15-2)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H3,14,15,17)/p+1/b16-12-

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Potential Energy
Epot(MMFF94)=-4.73536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.339 g/mol  logS: -3.32621  SlogP: 0.505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119364  Sterimol/B1: 3.53217  Sterimol/B2: 3.5697  Sterimol/B3: 4.15333
  Sterimol/B4: 8.01261  Sterimol/L: 14.5487 
 
 Surface and Volume Properties
  Accessible surface: 527.641  Positive charged surface: 401.914  Negative charged surface: 125.728  Volume: 254.125
  Hydrophobic surface: 407.646  Hydrophilic surface: 119.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02481572
NCID-ZINC05640004