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NCID-ZINC05662951

 MMsINC code: MMs02483923
Type: Neutral
Formula: C11H17N3O4
SMILES:   OC1C(O)C(N2C=C(C)C(=NC2=O)N)CC1CO
InChI:   InChI=1/C11H17N3O4/c1-5-3-14(11(18)13-10(5)12)7-2-6(4-15)8(16)9(7)17/h3,6-9,15-17H,2,4H2,1H3,(H2,12,13,18)/t6-,7-,8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=52.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.274 g/mol  logS: -0.34409  SlogP: -1.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10942  Sterimol/B1: 2.70096  Sterimol/B2: 3.24643  Sterimol/B3: 4.25917
  Sterimol/B4: 4.38515  Sterimol/L: 13.64 
 
 Surface and Volume Properties
  Accessible surface: 454.761  Positive charged surface: 321.484  Negative charged surface: 133.276  Volume: 228.625
  Hydrophobic surface: 216.404  Hydrophilic surface: 238.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.