MMsINC Database Search


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MMsINC code: MMs00322071

Type: Neutral
Formula: C₁₆H₁₁N₃O

SMILES:

Oc1cc(ccc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H11N3O/c17-10-12(8-11-4-3-5-13(20)9-11)16-18-14-6-1-2-7-15(14)19-16/h1-9,20H,(H,18,19)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4457 kcal/mol

Physical Properties
Molecular Weight: 261.284 g/mol	logS: -3.90869	SlogP: 3.33268	Reactive groups: 0

Topological Properties
Globularity: 0.0184623	Sterimol/B1: 2.95957	Sterimol/B2: 2.96228	Sterimol/B3: 4.16404
Sterimol/B4: 4.42994	Sterimol/L: 16.0573

Surface and Volume Properties
Accessible surface: 492.802	Positive charged surface: 266.613	Negative charged surface: 226.189	Volume: 250.25
Hydrophobic surface: 353.711	Hydrophilic surface: 139.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.