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NCID-ZINC05808530

 MMsINC code: MMs02498584
Type: Neutral
Formula: C12H14N4O3
SMILES:   OC1C(O)C(n2c3c(nc2)c(ncc3)N)C=C1CO
InChI:   InChI=1/C12H14N4O3/c13-12-9-7(1-2-14-12)16(5-15-9)8-3-6(4-17)10(18)11(8)19/h1-3,5,8,10-11,17-19H,4H2,(H2,13,14)/t8-,10+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.269 g/mol  logS: -0.52922  SlogP: -0.6958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1594  Sterimol/B1: 2.8449  Sterimol/B2: 3.34509  Sterimol/B3: 4.375
  Sterimol/B4: 5.39057  Sterimol/L: 13.2331 
 
 Surface and Volume Properties
  Accessible surface: 456.673  Positive charged surface: 342.896  Negative charged surface: 113.777  Volume: 232.125
  Hydrophobic surface: 192.117  Hydrophilic surface: 264.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.