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OTAVA-ZINC01795351

 MMsINC code: MMs02563971
Type: Neutral
Formula: C16H19N5O3
SMILES:   Oc1cc(ccc1)C1n2nc(nc2NC(=C)C1C(=O)N)CCCO
InChI:   InChI=1/C16H19N5O3/c1-9-13(15(17)24)14(10-4-2-5-11(23)8-10)21-16(18-9)19-12(20-21)6-3-7-22/h2,4-5,8,13-14,22-23H,1,3,6-7H2,(H2,17,24)(H,18,19,20)/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.36 g/mol  logS: -2.29328  SlogP: 0.63417  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129295  Sterimol/B1: 2.40739  Sterimol/B2: 2.71247  Sterimol/B3: 4.88054
  Sterimol/B4: 9.68178  Sterimol/L: 14.507 
 
 Surface and Volume Properties
  Accessible surface: 568.124  Positive charged surface: 393.272  Negative charged surface: 174.852  Volume: 302.75
  Hydrophobic surface: 296.594  Hydrophilic surface: 271.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.