MMsINC Database Search


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MMsINC code: MMs03281263

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc2nccc(N\N=C(/C)\c3ccc(O)cc3)c2cc1

InChI:

InChI=1/C17H14ClN3O/c1-11(12-2-5-14(22)6-3-12)20-21-16-8-9-19-17-10-13(18)4-7-15(16)17/h2-10,22H,1H3,(H,19,21)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3755 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -4.27395	SlogP: 4.4299	Reactive groups: 0

Topological Properties
Globularity: 0.0360068	Sterimol/B1: 2.34381	Sterimol/B2: 2.73561	Sterimol/B3: 3.03623
Sterimol/B4: 8.40566	Sterimol/L: 13.9361

Surface and Volume Properties
Accessible surface: 537.649	Positive charged surface: 287.616	Negative charged surface: 245.167	Volume: 287.625
Hydrophobic surface: 451.115	Hydrophilic surface: 86.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.