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NCID-ZINC01607120

 MMsINC code: MMs02258945
Type: Neutral
Formula: C11H16N4O3
SMILES:   Oc1ccc(cc1)CC(NC(=O)CN)C(=O)NN
InChI:   InChI=1/C11H16N4O3/c12-6-10(17)14-9(11(18)15-13)5-7-1-3-8(16)4-2-7/h1-4,9,16H,5-6,12-13H2,(H,14,17)(H,15,18)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -1.18038  SlogP: -1.63193  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13128  Sterimol/B1: 2.59896  Sterimol/B2: 3.0052  Sterimol/B3: 4.20102
  Sterimol/B4: 8.27379  Sterimol/L: 13.4079 
 
 Surface and Volume Properties
  Accessible surface: 480.652  Positive charged surface: 318.797  Negative charged surface: 161.855  Volume: 231.625
  Hydrophobic surface: 209.93  Hydrophilic surface: 270.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02258946
NCID-ZINC01607120