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NCID-ZINC01567166

 MMsINC code: MMs02228257
Type: Neutral
Formula: C16H16N4O3
SMILES:   O=C1c2ccc(nc2N(C=C1C(O)=O)CC)-c1cnn(C)c1C
InChI:   InChI=1/C16H16N4O3/c1-4-20-8-12(16(22)23)14(21)10-5-6-13(18-15(10)20)11-7-17-19(3)9(11)2/h5-8H,4H2,1-3H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=63.1662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -2.46299  SlogP: 2.14082  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0269623  Sterimol/B1: 2.09345  Sterimol/B2: 2.4202  Sterimol/B3: 3.64473
  Sterimol/B4: 7.87876  Sterimol/L: 16.3242 
 
 Surface and Volume Properties
  Accessible surface: 512.435  Positive charged surface: 339.125  Negative charged surface: 173.31  Volume: 286.25
  Hydrophobic surface: 315.79  Hydrophilic surface: 196.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02228258
NCID-ZINC01567166