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NCID-ZINC05846946

 MMsINC code: MMs02506926
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)=74.0948 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: 0.0885911  Sterimol/B1: 2.08572  Sterimol/B2: 3.35989  Sterimol/B3: 3.96819
  Sterimol/B4: 7.13277  Sterimol/L: 15.1379 
 
 Surface and Volume Properties
  Accessible surface: 512.798  Positive charged surface: 431.133  Negative charged surface: 81.665  Volume: 256.75
  Hydrophobic surface: 266.101  Hydrophilic surface: 246.697
 
 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.