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NCID-ZINC03653563

 MMsINC code: MMs02380953
Type: Neutral
Formula: C10H15N3O4
SMILES:   OC1CC(N2C=C(N)C(=O)NC2=O)CC1CO
InChI:   InChI=1/C10H15N3O4/c11-7-3-13(10(17)12-9(7)16)6-1-5(4-14)8(15)2-6/h3,5-6,8,14-15H,1-2,4,11H2,(H,12,16,17)/t5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.247 g/mol  logS: -0.2876  SlogP: -1.5299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110841  Sterimol/B1: 3.1927  Sterimol/B2: 3.23689  Sterimol/B3: 3.64638
  Sterimol/B4: 4.65451  Sterimol/L: 13.5556 
 
 Surface and Volume Properties
  Accessible surface: 425.697  Positive charged surface: 306.898  Negative charged surface: 118.798  Volume: 209.625
  Hydrophobic surface: 172.911  Hydrophilic surface: 252.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.