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KEYORGANICS-ZINC04051070

 MMsINC code: MMs02119194
Type: Neutral
Formula: C16H22N4O4
SMILES:   O1c2cccnc2NC(=O)C1(C(=O)NCCCN1CCOCC1)C
InChI:   InChI=1/C16H22N4O4/c1-16(15(22)19-13-12(24-16)4-2-5-17-13)14(21)18-6-3-7-20-8-10-23-11-9-20/h2,4-5H,3,6-11H2,1H3,(H,18,21)(H,17,19,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.376 g/mol  logS: -1.73023  SlogP: 0.0097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510083  Sterimol/B1: 1.969  Sterimol/B2: 3.88486  Sterimol/B3: 5.22828
  Sterimol/B4: 6.23133  Sterimol/L: 18.2625 
 
 Surface and Volume Properties
  Accessible surface: 592.974  Positive charged surface: 457.894  Negative charged surface: 135.081  Volume: 310.25
  Hydrophobic surface: 439.356  Hydrophilic surface: 153.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02119195
KEYORGANICS-ZINC04051070