MMsINC Database Search


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MMsINC code: MMs02107246

Type: Neutral
Formula: C₁₄H₉N₃O₂

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1C=C(C#N)C#N)C

InChI:

InChI=1/C14H9N3O2/c1-19-14(18)13-11(6-9(7-15)8-16)10-4-2-3-5-12(10)17-13/h2-6,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.519 kcal/mol

Physical Properties
Molecular Weight: 251.245 g/mol	logS: -3.45314	SlogP: 2.38507	Reactive groups: 0

Topological Properties
Globularity: 0.0480058	Sterimol/B1: 2.51679	Sterimol/B2: 2.51883	Sterimol/B3: 4.34219
Sterimol/B4: 8.63155	Sterimol/L: 12.4607

Surface and Volume Properties
Accessible surface: 460.297	Positive charged surface: 260.717	Negative charged surface: 194.167	Volume: 234
Hydrophobic surface: 286.022	Hydrophilic surface: 174.275

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.