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PUBCHEM-ZINC06230967

 MMsINC code: MMs03625827
Type: Neutral
Formula: C17H18N5O3+
SMILES:   OC=1N(c2ccccc2)C(=O)NC(=O)C=1\C=N\CCC[n+]1cc[nH]c1
InChI:   InChI=1/C17H17N5O3/c23-15-14(11-18-7-4-9-21-10-8-19-12-21)16(24)22(17(25)20-15)13-5-2-1-3-6-13/h1-3,5-6,8,10-12H,4,7,9H2,(H2,18,20,23,24,25)/p+1

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Potential Energy
Epot(MMFF94)=70.8793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.363 g/mol  logS: -2.70107  SlogP: 1.5555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600142  Sterimol/B1: 2.65357  Sterimol/B2: 3.50377  Sterimol/B3: 3.57087
  Sterimol/B4: 6.02282  Sterimol/L: 19.1039 
 
 Surface and Volume Properties
  Accessible surface: 616.706  Positive charged surface: 460.14  Negative charged surface: 156.566  Volume: 316.75
  Hydrophobic surface: 354.961  Hydrophilic surface: 261.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: no related molecules available.