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NCID-ZINC04633012

 MMsINC code: MMs02392307
Type: Ionized
Formula: C9H8N5O4-
SMILES:   O=C1N(C=2N=C(NC(=O)C=2N=C1C(=O)[O-])N)CC
InChI:   InChI=1/C9H9N5O4/c1-2-14-5-3(6(15)13-9(10)12-5)11-4(7(14)16)8(17)18/h2H2,1H3,(H,17,18)(H3,10,12,13,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.194 g/mol  logS: -2.25916  SlogP: -3.347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0715282  Sterimol/B1: 2.32265  Sterimol/B2: 2.55065  Sterimol/B3: 3.56731
  Sterimol/B4: 8.21684  Sterimol/L: 11.8325 
 
 Surface and Volume Properties
  Accessible surface: 419.515  Positive charged surface: 236.737  Negative charged surface: 182.779  Volume: 199.375
  Hydrophobic surface: 93.8778  Hydrophilic surface: 325.6372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs02392306
NCID-ZINC04633012