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SPECS-ZINC04649893

 MMsINC code: MMs03940947
Type: Neutral
Formula: C14H23N5O2
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C)C)NC(=O)C(C)(C)C
InChI:   InChI=1/C14H23N5O2/c1-7-8(2)19(6)9-10(15-7)16-13(17-11(9)20)18-12(21)14(3,4)5/h7-8H,1-6H3,(H3,15,16,17,18,20,21)/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.3251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.371 g/mol  logS: -2.3962  SlogP: 0.1156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.09578  Sterimol/B1: 1.969  Sterimol/B2: 2.50333  Sterimol/B3: 5.66547
  Sterimol/B4: 6.42581  Sterimol/L: 14.0274 
 
 Surface and Volume Properties
  Accessible surface: 532.139  Positive charged surface: 397.219  Negative charged surface: 134.92  Volume: 284.125
  Hydrophobic surface: 311.116  Hydrophilic surface: 221.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.