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MAYBRIDGE-ZINC01708465

 MMsINC code: MMs02158031
Type: Neutral
Formula: C14H17N5O3
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1nc[nH]c1)C(=O)NN
InChI:   InChI=1/C14H17N5O3/c15-19-13(20)12(6-11-7-16-9-17-11)18-14(21)22-8-10-4-2-1-3-5-10/h1-5,7,9,12H,6,8,15H2,(H,16,17)(H,18,21)(H,19,20)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=59.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.322 g/mol  logS: -2.45283  SlogP: 0.50347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065675  Sterimol/B1: 3.01453  Sterimol/B2: 4.11084  Sterimol/B3: 5.81248
  Sterimol/B4: 6.04526  Sterimol/L: 15.2133 
 
 Surface and Volume Properties
  Accessible surface: 574.624  Positive charged surface: 376.09  Negative charged surface: 198.535  Volume: 280.875
  Hydrophobic surface: 339.73  Hydrophilic surface: 234.894
 
 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: no related molecules available.