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NCID-ZINC01690151

 MMsINC code: MMs02322496
Type: Neutral
Formula: C7H15N3O3
SMILES:   OC(=O)C(N)CCC(=O)NCCN
InChI:   InChI=1/C7H15N3O3/c8-3-4-10-6(11)2-1-5(9)7(12)13/h5H,1-4,8-9H2,(H,10,11)(H,12,13)/t5-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.215 g/mol  logS: 0.77464  SlogP: -1.7466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459656  Sterimol/B1: 2.67357  Sterimol/B2: 2.90407  Sterimol/B3: 3.03168
  Sterimol/B4: 4.04513  Sterimol/L: 14.4235 
 
 Surface and Volume Properties
  Accessible surface: 413.49  Positive charged surface: 305.809  Negative charged surface: 107.682  Volume: 178.5
  Hydrophobic surface: 152.671  Hydrophilic surface: 260.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs02322497
NCID-ZINC01690151