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NCID-ZINC05601639

 MMsINC code: MMs02479454
Type: Neutral
Formula: C11H11N5O2
SMILES:   O=[N+]([O-])c1cc2c(nncc2NN=C(C)C)cc1
InChI:   InChI=1/C11H11N5O2/c1-7(2)13-15-11-6-12-14-10-4-3-8(16(17)18)5-9(10)11/h3-6H,1-2H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -2.92412  SlogP: 2.3457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106372  Sterimol/B1: 2.10056  Sterimol/B2: 2.52313  Sterimol/B3: 3.50028
  Sterimol/B4: 6.83138  Sterimol/L: 13.4201 
 
 Surface and Volume Properties
  Accessible surface: 453.901  Positive charged surface: 222.67  Negative charged surface: 225.639  Volume: 217.25
  Hydrophobic surface: 303.765  Hydrophilic surface: 150.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.