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MAYBRIDGE-ZINC02045851

 MMsINC code: MMs02158193
Type: Neutral
Formula: C7H12N2O3
SMILES:   O=C1NC(=O)NC1CCCCO
InChI:   InChI=1/C7H12N2O3/c10-4-2-1-3-5-6(11)9-7(12)8-5/h5,10H,1-4H2,(H2,8,9,11,12)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.40481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.184 g/mol  logS: -0.54325  SlogP: -0.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691505  Sterimol/B1: 2.80745  Sterimol/B2: 3.31904  Sterimol/B3: 3.83789
  Sterimol/B4: 4.00193  Sterimol/L: 12.475 
 
 Surface and Volume Properties
  Accessible surface: 367.556  Positive charged surface: 254.924  Negative charged surface: 112.632  Volume: 156
  Hydrophobic surface: 153.738  Hydrophilic surface: 213.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.