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ENAMINE-ZINC05369410

 MMsINC code: MMs01608549
Type: Neutral
Formula: C11H15N4+
SMILES:   [NH2+]=C(N\N=C\C(=C/c1ccccc1)\C)N
InChI:   InChI=1/C11H14N4/c1-9(8-14-15-11(12)13)7-10-5-3-2-4-6-10/h2-8H,1H3,(H4,12,13,15)/p+1/b9-7+,14-8+

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Potential Energy
Epot(MMFF94)=-13.5745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.269 g/mol  logS: -2.4166  SlogP: -0.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589988  Sterimol/B1: 1.969  Sterimol/B2: 3.64017  Sterimol/B3: 3.64725
  Sterimol/B4: 4.93262  Sterimol/L: 15.7846 
 
 Surface and Volume Properties
  Accessible surface: 455.967  Positive charged surface: 325.152  Negative charged surface: 130.815  Volume: 218.25
  Hydrophobic surface: 279.491  Hydrophilic surface: 176.476
 
 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


MMs01608550
ENAMINE-ZINC05369410