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NCID-ZINC04758323

 MMsINC code: MMs02400633
Type: Neutral
Formula: C12H13N4+
SMILES:   [NH2+]=C(N\N=C\c1c2c(ccc1)cccc2)N
InChI:   InChI=1/C12H12N4/c13-12(14)16-15-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H,(H4,13,14,16)/p+1/b15-8+

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Potential Energy
Epot(MMFF94)=2.18195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.264 g/mol  logS: -3.77171  SlogP: -0.1629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252693  Sterimol/B1: 2.51128  Sterimol/B2: 2.73013  Sterimol/B3: 4.77275
  Sterimol/B4: 4.99646  Sterimol/L: 13.3162 
 
 Surface and Volume Properties
  Accessible surface: 442.698  Positive charged surface: 287.426  Negative charged surface: 144.618  Volume: 215.875
  Hydrophobic surface: 271.621  Hydrophilic surface: 171.077
 
 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


MMs02400634
NCID-ZINC04758323