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NCID-ZINC01659300

 MMsINC code: MMs02296947
Type: Neutral
Formula: C18H19N5O
SMILES:   O(C)c1ccc(cc1)C1CCc2c3c(nc(nc3N)N)ncc2C1
InChI:   InChI=1/C18H19N5O/c1-24-13-5-2-10(3-6-13)11-4-7-14-12(8-11)9-21-17-15(14)16(19)22-18(20)23-17/h2-3,5-6,9,11H,4,7-8H2,1H3,(H4,19,20,21,22,23)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.384 g/mol  logS: -5.58343  SlogP: 2.47024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543704  Sterimol/B1: 2.22407  Sterimol/B2: 4.42958  Sterimol/B3: 4.62382
  Sterimol/B4: 5.13053  Sterimol/L: 18.8717 
 
 Surface and Volume Properties
  Accessible surface: 551.992  Positive charged surface: 403.526  Negative charged surface: 143.275  Volume: 303.625
  Hydrophobic surface: 350.275  Hydrophilic surface: 201.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.