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PUBCHEM-ZINC06092962

 MMsINC code: MMs03539157
Type: Ionized
Formula: C15H18N4+2
SMILES:   [NH2+]=C(N)c1ccc(cc1)Cc1ccc(cc1)C(=[NH2+])N
InChI:   InChI=1/C15H16N4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2,(H3,16,17)(H3,18,19)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.9678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.337 g/mol  logS: -4.35824  SlogP: -1.79383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110089  Sterimol/B1: 2.3589  Sterimol/B2: 2.88564  Sterimol/B3: 4.48716
  Sterimol/B4: 4.93161  Sterimol/L: 15.7201 
 
 Surface and Volume Properties
  Accessible surface: 516.374  Positive charged surface: 371.411  Negative charged surface: 144.963  Volume: 260
  Hydrophobic surface: 268.795  Hydrophilic surface: 247.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs03539156
PUBCHEM-ZINC06092962