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KEYORGANICS-ZINC01394667

 MMsINC code: MMs02102240
Type: Neutral
Formula: C16H21N5O3
SMILES:   O1N=C(CC1C(=O)NNC(=O)NC1CCCCC1)c1cccnc1
InChI:   InChI=1/C16H21N5O3/c22-15(19-20-16(23)18-12-6-2-1-3-7-12)14-9-13(21-24-14)11-5-4-8-17-10-11/h4-5,8,10,12,14H,1-3,6-7,9H2,(H,19,22)(H2,18,20,23)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -2.45938  SlogP: 1.2377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455565  Sterimol/B1: 3.54295  Sterimol/B2: 3.54865  Sterimol/B3: 3.73945
  Sterimol/B4: 6.84295  Sterimol/L: 18.0053 
 
 Surface and Volume Properties
  Accessible surface: 602.112  Positive charged surface: 413.061  Negative charged surface: 189.051  Volume: 308.625
  Hydrophobic surface: 420.747  Hydrophilic surface: 181.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.