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NCID-ZINC01559898

 MMsINC code: MMs02222453
Type: Neutral
Formula: C16H18N4O2
SMILES:   O=C(NC(C(NC(=O)N)c1ccccc1)c1ccccc1)N
InChI:   InChI=1/C16H18N4O2/c17-15(21)19-13(11-7-3-1-4-8-11)14(20-16(18)22)12-9-5-2-6-10-12/h1-10,13-14H,(H3,17,19,21)(H3,18,20,22)/t13-,14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.29163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.346 g/mol  logS: -3.3659  SlogP: 1.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19476  Sterimol/B1: 3.42979  Sterimol/B2: 3.82025  Sterimol/B3: 6.2372
  Sterimol/B4: 6.24063  Sterimol/L: 14.2521 
 
 Surface and Volume Properties
  Accessible surface: 535.165  Positive charged surface: 326.393  Negative charged surface: 208.773  Volume: 285.125
  Hydrophobic surface: 326.483  Hydrophilic surface: 208.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.