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PUBCHEM-ZINC06091580

 MMsINC code: MMs03537607
Type: Neutral
Formula: C11H18N4O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=CC(=NC1=O)NNCCO
InChI:   InChI=1/C11H18N4O6/c16-4-2-12-14-7-1-3-15(11(20)13-7)10-9(19)8(18)6(5-17)21-10/h1,3,6,8-10,12,16-19H,2,4-5H2,(H,13,14,20)/t6-,8-,9-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.287 g/mol  logS: 0.53883  SlogP: -3.1403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688753  Sterimol/B1: 2.36422  Sterimol/B2: 2.66264  Sterimol/B3: 4.88351
  Sterimol/B4: 6.86644  Sterimol/L: 16.0739 
 
 Surface and Volume Properties
  Accessible surface: 532.514  Positive charged surface: 396.643  Negative charged surface: 135.872  Volume: 258.625
  Hydrophobic surface: 253.172  Hydrophilic surface: 279.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.