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NCID-ZINC05051806

 MMsINC code: MMs02433513
Type: Neutral
Formula: C6H10N2O4
SMILES:   O1C2N=C(OC2C(O)C1CO)N
InChI:   InChI=1/C6H10N2O4/c7-6-8-5-4(12-6)3(10)2(1-9)11-5/h2-5,9-10H,1H2,(H2,7,8)/t2-,3+,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=55.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.156 g/mol  logS: 0.04334  SlogP: -2.222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116573  Sterimol/B1: 2.48521  Sterimol/B2: 2.95614  Sterimol/B3: 3.83464
  Sterimol/B4: 3.99783  Sterimol/L: 11.3221 
 
 Surface and Volume Properties
  Accessible surface: 338.234  Positive charged surface: 243.828  Negative charged surface: 94.406  Volume: 143.5
  Hydrophobic surface: 99.7843  Hydrophilic surface: 238.4497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.