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SIAL-ZINC04533545

MMsINC code: MMs03918751

Type: Neutral
Formula: C10H11N4O7P
SMILES:   P1(OC2C(OC(n3c4N=CNC(=O)c4nc3)C2O)CO1)(O)=O
InChI:   InChI=1/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)/t4-,6-,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.8996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.193 g/mol  logS: -1.09887  SlogP: -1.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592636  Sterimol/B1: 2.60199  Sterimol/B2: 2.90901  Sterimol/B3: 4.1141
  Sterimol/B4: 5.4738  Sterimol/L: 15.2496 
 
 Surface and Volume Properties
  Accessible surface: 484.126  Positive charged surface: 310.635  Negative charged surface: 173.491  Volume: 243.75
  Hydrophobic surface: 173.998  Hydrophilic surface: 310.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs03918752
SIAL-ZINC04533545