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NCID-ZINC01757445

 MMsINC code: MMs02365413
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1NC(=O)CC1N
InChI:   InChI=1/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.21605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: 0.12746  SlogP: -1.6398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154446  Sterimol/B1: 2.10455  Sterimol/B2: 2.716  Sterimol/B3: 2.77873
  Sterimol/B4: 5.29409  Sterimol/L: 8.18509 
 
 Surface and Volume Properties
  Accessible surface: 262.7  Positive charged surface: 164.19  Negative charged surface: 98.5099  Volume: 97.75
  Hydrophobic surface: 65.509  Hydrophilic surface: 197.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.