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PUBCHEM-ZINC06494200

 MMsINC code: MMs03767075
Type: Neutral
Formula: C3H10N2O
SMILES:   OC(N)C(N)C
InChI:   InChI=1/C3H10N2O/c1-2(4)3(5)6/h2-3,6H,4-5H2,1H3/t2-,3+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.85351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 90.126 g/mol  logS: 1.02134  SlogP: -1.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252311  Sterimol/B1: 2.322  Sterimol/B2: 2.89229  Sterimol/B3: 3.00086
  Sterimol/B4: 4.45808  Sterimol/L: 7.4798 
 
 Surface and Volume Properties
  Accessible surface: 262.94  Positive charged surface: 199.244  Negative charged surface: 63.6965  Volume: 95.375
  Hydrophobic surface: 78.4243  Hydrophilic surface: 184.5157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03767076
PUBCHEM-ZINC06494200