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PUBCHEM-ZINC05615448

MMsINC code: MMs03325311

Type: Neutral
Formula: C10H13N9O2
SMILES:   OC1C(N=[N+]=[N-])C(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H13N9O2/c11-9-7-10(14-3-13-9)19(18-16-7)5-1-4(2-20)6(8(5)21)15-17-12/h3-6,8,20-21H,1-2H2,(H2,11,13,14)/t4-,5+,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.275 g/mol  logS: -0.93815  SlogP: -0.5079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116553  Sterimol/B1: 2.44344  Sterimol/B2: 3.71325  Sterimol/B3: 5.29663
  Sterimol/B4: 6.5071  Sterimol/L: 13.8513 
 
 Surface and Volume Properties
  Accessible surface: 486.989  Positive charged surface: 319.593  Negative charged surface: 167.396  Volume: 242.625
  Hydrophobic surface: 152.806  Hydrophilic surface: 334.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.