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OTAVA-ZINC03667972

 MMsINC code: MMs02582038
Type: Neutral
Formula: C11H11N5O3
SMILES:   O=C1N=C(NNc2ccc(cc2)C(O)=O)C(=NN1)C
InChI:   InChI=1/C11H11N5O3/c1-6-9(12-11(19)16-13-6)15-14-8-4-2-7(3-5-8)10(17)18/h2-5,14H,1H3,(H,17,18)(H2,12,15,16,19)

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Potential Energy
Epot(MMFF94)=87.8479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.241 g/mol  logS: -2.2712  SlogP: 0.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00389727  Sterimol/B1: 2.09713  Sterimol/B2: 2.09973  Sterimol/B3: 2.51183
  Sterimol/B4: 6.86398  Sterimol/L: 15.3676 
 
 Surface and Volume Properties
  Accessible surface: 469.391  Positive charged surface: 257.156  Negative charged surface: 212.235  Volume: 221.375
  Hydrophobic surface: 213.537  Hydrophilic surface: 255.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02582039
OTAVA-ZINC03667972