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NCID-ZINC05327943

 MMsINC code: MMs02451224
Type: Neutral
Formula: C14H21N4O6P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)CC1O)(=O)(N1CC1)N1CC1
InChI:   InChI=1/C14H21N4O6P/c1-9-7-18(14(21)15-13(9)20)12-6-10(19)11(24-12)8-23-25(22,16-2-3-16)17-4-5-17/h7,10-12,19H,2-6,8H2,1H3,(H,15,20,21)/t10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.318 g/mol  logS: -0.10515  SlogP: -1.3964  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152987  Sterimol/B1: 2.43574  Sterimol/B2: 2.62887  Sterimol/B3: 6.18573
  Sterimol/B4: 7.74294  Sterimol/L: 15.5231 
 
 Surface and Volume Properties
  Accessible surface: 599.706  Positive charged surface: 359.317  Negative charged surface: 240.39  Volume: 319
  Hydrophobic surface: 403.163  Hydrophilic surface: 196.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.