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PUBCHEM-ZINC06072270

 MMsINC code: MMs03525134
Type: Ionized
Formula: C12H18N5O+
SMILES:   O=C1N(C)C(=Cn2c1ccc2)CCCNC(=[NH2+])N
InChI:   InChI=1/C12H17N5O/c1-16-9(4-2-6-15-12(13)14)8-17-7-3-5-10(17)11(16)18/h3,5,7-8H,2,4,6H2,1H3,(H4,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-53.2103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.31 g/mol  logS: -0.78197  SlogP: -1.1843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886729  Sterimol/B1: 2.38096  Sterimol/B2: 3.09113  Sterimol/B3: 3.78838
  Sterimol/B4: 6.85039  Sterimol/L: 14.9497 
 
 Surface and Volume Properties
  Accessible surface: 492.98  Positive charged surface: 346.872  Negative charged surface: 146.108  Volume: 249.125
  Hydrophobic surface: 278.711  Hydrophilic surface: 214.269
 
 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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MMs03525133
PUBCHEM-ZINC06072270