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PUBCHEM-ZINC06208954

 MMsINC code: MMs03616154
Type: Neutral
Formula: C14H21N7O2+2
SMILES:   O=C1NC(=O)N(C=2NC(=[N+]3CC[NH+](CC3)C)N(C1=2)CCC#N)C
InChI:   InChI=1/C14H19N7O2/c1-18-6-8-20(9-7-18)13-16-11-10(21(13)5-3-4-15)12(22)17-14(23)19(11)2/h3,5-9H2,1-2H3,(H,17,22,23)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.369 g/mol  logS: -1.03003  SlogP: -2.94722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457638  Sterimol/B1: 1.969  Sterimol/B2: 2.79149  Sterimol/B3: 3.20822
  Sterimol/B4: 10.5876  Sterimol/L: 14.9737 
 
 Surface and Volume Properties
  Accessible surface: 547.474  Positive charged surface: 440.637  Negative charged surface: 106.837  Volume: 301.625
  Hydrophobic surface: 282.82  Hydrophilic surface: 264.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.