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PUBCHEM-ZINC03855982

 MMsINC code: MMs03077975
Type: Ionized
Formula: C14H14N5O2-
SMILES:   O=C([O-])c1cnc2n(ncc2c1NCCn1cccc1)C
InChI:   InChI=1/C14H15N5O2/c1-18-13-10(9-17-18)12(11(8-16-13)14(20)21)15-4-7-19-5-2-3-6-19/h2-3,5-6,8-9H,4,7H2,1H3,(H,15,16)(H,20,21)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.299 g/mol  logS: -1.69841  SlogP: 0.871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048545  Sterimol/B1: 2.10538  Sterimol/B2: 3.59654  Sterimol/B3: 3.59852
  Sterimol/B4: 8.61041  Sterimol/L: 14.4722 
 
 Surface and Volume Properties
  Accessible surface: 513.655  Positive charged surface: 332.976  Negative charged surface: 174.818  Volume: 265.5
  Hydrophobic surface: 361.419  Hydrophilic surface: 152.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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:


MMs03077974
PUBCHEM-ZINC03855982