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PUBCHEM-ZINC05962746

 MMsINC code: MMs03463012
Type: Ionized
Formula: C11H14N5O2-
SMILES:   O=C([O-])C(NC1=NC=NC2=NC=NC12)CC(C)C
InChI:   InChI=1/C11H15N5O2/c1-6(2)3-7(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/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=45.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.266 g/mol  logS: -3.21007  SlogP: -1.01  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15326  Sterimol/B1: 2.4575  Sterimol/B2: 3.92147  Sterimol/B3: 4.90689
  Sterimol/B4: 6.08481  Sterimol/L: 12.5423 
 
 Surface and Volume Properties
  Accessible surface: 451.466  Positive charged surface: 293.592  Negative charged surface: 157.873  Volume: 227.875
  Hydrophobic surface: 196.986  Hydrophilic surface: 254.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03463011
PUBCHEM-ZINC05962746