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PUBCHEM-ZINC06535143

 MMsINC code: MMs03786365
Type: Ionized
Formula: C18H19N5+2
SMILES:   [NH2+]=C(N)c1ccc(cc1)\C=C\c1[nH]c2c(cc(cc2)C(=[NH2+])N)c1
InChI:   InChI=1/C18H17N5/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-10,23H,(H3,19,20)(H3,21,22)/p+2/b7-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -4.93196  SlogP: -0.7329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151404  Sterimol/B1: 2.6432  Sterimol/B2: 2.92133  Sterimol/B3: 3.12605
  Sterimol/B4: 5.00342  Sterimol/L: 20.1525 
 
 Surface and Volume Properties
  Accessible surface: 593.67  Positive charged surface: 390.805  Negative charged surface: 197.724  Volume: 308.125
  Hydrophobic surface: 331.366  Hydrophilic surface: 262.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03786364
PUBCHEM-ZINC06535143