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NCID-ZINC05544760

 MMsINC code: MMs02473367
Type: Neutral
Formula: C11H17N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1NC=1N=C(OC)NC(=O)C=1
InChI:   InChI=1/C11H17N3O7/c1-20-11-13-5(2-6(16)14-11)12-10-9(19)8(18)7(17)4(3-15)21-10/h2,4,7-10,15,17-19H,3H2,1H3,(H2,12,13,14,16)/t4-,7+,8+,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=30.1216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.271 g/mol  logS: -0.22717  SlogP: -3.6505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208722  Sterimol/B1: 2.13736  Sterimol/B2: 2.84262  Sterimol/B3: 5.51571
  Sterimol/B4: 6.51068  Sterimol/L: 12.7277 
 
 Surface and Volume Properties
  Accessible surface: 504.761  Positive charged surface: 375.157  Negative charged surface: 129.604  Volume: 253.5
  Hydrophobic surface: 207.002  Hydrophilic surface: 297.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.