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NCID-ZINC05846948

 MMsINC code: MMs02506927
Type: Neutral
Formula: C11H18N4O6
SMILES:   O1CC(O)C(O)C(O)C1NC=1C(=O)N(C)C(OC)=NC=1N
InChI:   InChI=1/C11H18N4O6/c1-15-10(19)5(8(12)14-11(15)20-2)13-9-7(18)6(17)4(16)3-21-9/h4,6-7,9,13,16-18H,3,12H2,1-2H3/t4-,6-,7+,9-/m1/s1

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Potential Energy
Epot(MMFF94)=78.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.287 g/mol  logS: -0.08063  SlogP: -3.3828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638544  Sterimol/B1: 2.33094  Sterimol/B2: 2.98707  Sterimol/B3: 3.35115
  Sterimol/B4: 6.86041  Sterimol/L: 14.5633 
 
 Surface and Volume Properties
  Accessible surface: 496.38  Positive charged surface: 413.239  Negative charged surface: 83.1406  Volume: 259
  Hydrophobic surface: 254.11  Hydrophilic surface: 242.27
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.