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KEYORGANICS-ZINC04105216

 MMsINC code: MMs02123020
Type: Neutral
Formula: C15H16N4O3
SMILES:   O(c1ccc(cc1)/C(=N/NC(OCC)=O)/C)c1ncccn1
InChI:   InChI=1/C15H16N4O3/c1-3-21-15(20)19-18-11(2)12-5-7-13(8-6-12)22-14-16-9-4-10-17-14/h4-10H,3H2,1-2H3,(H,19,20)/b18-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.318 g/mol  logS: -3.76775  SlogP: 2.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460309  Sterimol/B1: 2.2018  Sterimol/B2: 2.80044  Sterimol/B3: 4.24878
  Sterimol/B4: 8.55783  Sterimol/L: 16.5821 
 
 Surface and Volume Properties
  Accessible surface: 579.178  Positive charged surface: 392.84  Negative charged surface: 186.338  Volume: 282.125
  Hydrophobic surface: 444.761  Hydrophilic surface: 134.417
 
 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.