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NANOSIN-ZINC01512902

 MMsINC code: MMs02197555
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=C1NC(=O)N(c2nc3cc(C)c(cc3nc12)C)C
InChI:   InChI=1/C13H12N4O2/c1-6-4-8-9(5-7(6)2)15-11-10(14-8)12(18)16-13(19)17(11)3/h4-5H,1-3H3,(H,16,18,19)

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Potential Energy
Epot(MMFF94)=56.6446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.54313  SlogP: 1.54624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134117  Sterimol/B1: 2.10213  Sterimol/B2: 2.51094  Sterimol/B3: 3.82779
  Sterimol/B4: 5.31462  Sterimol/L: 13.5632 
 
 Surface and Volume Properties
  Accessible surface: 456.398  Positive charged surface: 293.825  Negative charged surface: 162.574  Volume: 230.375
  Hydrophobic surface: 283.445  Hydrophilic surface: 172.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.