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NCID-ZINC04513922

 MMsINC code: MMs02388818
Type: Neutral
Formula: C10H13N6O6P
SMILES:   P1(OC2C(OC(n3c4ncnc(N)c4nc3N)C2O)CO1)(O)=O
InChI:   InChI=1/C10H13N6O6P/c11-7-4-8(14-2-13-7)16(10(12)15-4)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H2,12,15)(H,18,19)(H2,11,13,14)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.224 g/mol  logS: -1.76944  SlogP: -2.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114216  Sterimol/B1: 2.31076  Sterimol/B2: 3.73043  Sterimol/B3: 3.76417
  Sterimol/B4: 7.51789  Sterimol/L: 13.4998 
 
 Surface and Volume Properties
  Accessible surface: 496.413  Positive charged surface: 334.333  Negative charged surface: 162.08  Volume: 256.375
  Hydrophobic surface: 106.564  Hydrophilic surface: 389.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02388819
NCID-ZINC04513922