MMsINC Database Search


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MMsINC code: MMs01582102

Type: Neutral
Formula: C₁₆H₁₃N₃O

SMILES:

O=C(NCc1ccccc1)\C(=C/c1cccnc1)\C#N

InChI:

InChI=1/C16H13N3O/c17-10-15(9-14-7-4-8-18-11-14)16(20)19-12-13-5-2-1-3-6-13/h1-9,11H,12H2,(H,19,20)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.368 kcal/mol

Physical Properties
Molecular Weight: 263.3 g/mol	logS: -2.93355	SlogP: 2.57138	Reactive groups: 0

Topological Properties
Globularity: 0.0506257	Sterimol/B1: 3.00712	Sterimol/B2: 3.4273	Sterimol/B3: 4.00183
Sterimol/B4: 5.29078	Sterimol/L: 16.5657

Surface and Volume Properties
Accessible surface: 518.258	Positive charged surface: 307.015	Negative charged surface: 211.242	Volume: 260.75
Hydrophobic surface: 398.85	Hydrophilic surface: 119.408

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.