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PUBCHEM-ZINC04818437

 MMsINC code: MMs03174705
Type: Neutral
Formula: C14H14ClN5O
SMILES:   Clc1cc2c([nH]cc2CCNC=2NC(=O)C(=NN=2)C)cc1
InChI:   InChI=1/C14H14ClN5O/c1-8-13(21)18-14(20-19-8)16-5-4-9-7-17-12-3-2-10(15)6-11(9)12/h2-3,6-7,17H,4-5H2,1H3,(H2,16,18,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.753 g/mol  logS: -3.63421  SlogP: 1.81507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792635  Sterimol/B1: 2.57087  Sterimol/B2: 4.39186  Sterimol/B3: 4.92755
  Sterimol/B4: 5.6863  Sterimol/L: 15.9482 
 
 Surface and Volume Properties
  Accessible surface: 537.797  Positive charged surface: 292.604  Negative charged surface: 240.838  Volume: 269
  Hydrophobic surface: 345.979  Hydrophilic surface: 191.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.