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PUBCHEM-ZINC06412357

 MMsINC code: MMs03715554
Type: Ionized
Formula: C11H14N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)C(CC)C
InChI:   InChI=1/C11H15N5O2/c1-3-6(2)7(11(17)18)16-10-8-9(13-4-12-8)14-5-15-10/h4-8H,3H2,1-2H3,(H,17,18)(H,12,13,14,15,16)/p-1/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=44.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.266 g/mol  logS: -2.89662  SlogP: -1.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201367  Sterimol/B1: 3.07205  Sterimol/B2: 3.43036  Sterimol/B3: 4.699
  Sterimol/B4: 6.1711  Sterimol/L: 12.1724 
 
 Surface and Volume Properties
  Accessible surface: 451.775  Positive charged surface: 294.932  Negative charged surface: 156.843  Volume: 229.5
  Hydrophobic surface: 201.39  Hydrophilic surface: 250.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03715553
PUBCHEM-ZINC06412357