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PUBCHEM-ZINC05974201

 MMsINC code: MMs03469851
Type: Ionized
Formula: C19H18N6O+2
SMILES:   o1c(ccc1-c1[nH]c2cc(ccc2n1)C(=[NH2+])N)-c1ccc(cc1)C(=[NH2+])
N
InChI:   InChI=1/C19H16N6O/c20-17(21)11-3-1-10(2-4-11)15-7-8-16(26-15)19-24-13-6-5-12(18(22)23)9-14(13)25-19/h1-9H,(H3,20,21)(H3,22,23)(H,24,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.394 g/mol  logS: -7.30985  SlogP: -0.5813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132008  Sterimol/B1: 2.8902  Sterimol/B2: 2.89697  Sterimol/B3: 4.18654
  Sterimol/B4: 6.16173  Sterimol/L: 19.4968 
 
 Surface and Volume Properties
  Accessible surface: 626.704  Positive charged surface: 418.529  Negative charged surface: 208.175  Volume: 331.375
  Hydrophobic surface: 341.567  Hydrophilic surface: 285.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03469850
PUBCHEM-ZINC05974201