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NCID-ZINC04946444

 MMsINC code: MMs02418101
Type: Neutral
Formula: C12H16N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2cc1
InChI:   InChI=1/C12H16N4O4/c1-13-10-6-2-3-16(11(6)15-5-14-10)12-9(19)8(18)7(4-17)20-12/h2-3,5,7-9,12,17-19H,4H2,1H3,(H,13,14,15)/t7-,8+,9-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.284 g/mol  logS: -1.38102  SlogP: -0.82  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606939  Sterimol/B1: 2.90436  Sterimol/B2: 3.33491  Sterimol/B3: 3.84117
  Sterimol/B4: 5.2804  Sterimol/L: 14.2084 
 
 Surface and Volume Properties
  Accessible surface: 482.211  Positive charged surface: 379.511  Negative charged surface: 96.6128  Volume: 248.375
  Hydrophobic surface: 256.525  Hydrophilic surface: 225.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.