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NCID-ZINC00040184

 MMsINC code: MMs02213195
Type: Neutral
Formula: C10H15N3O3
SMILES:   O1C(CCC1N1C=C(C)C(=NC1=O)N)CO
InChI:   InChI=1/C10H15N3O3/c1-6-4-13(10(15)12-9(6)11)8-3-2-7(5-14)16-8/h4,7-8,14H,2-3,5H2,1H3,(H2,11,12,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -0.89798  SlogP: 0.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576436  Sterimol/B1: 2.39278  Sterimol/B2: 3.01092  Sterimol/B3: 3.28555
  Sterimol/B4: 6.68703  Sterimol/L: 12.6459 
 
 Surface and Volume Properties
  Accessible surface: 430.64  Positive charged surface: 303.818  Negative charged surface: 126.822  Volume: 208.625
  Hydrophobic surface: 250.672  Hydrophilic surface: 179.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.