MMsINC Database Search


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MMsINC code: MMs03350991

Type: Neutral
Formula: C₁₇H₁₄ClN₃

SMILES:

Clc1cc2nccc(N\N=C\c3ccccc3C)c2cc1

InChI:

InChI=1/C17H14ClN3/c1-12-4-2-3-5-13(12)11-20-21-16-8-9-19-17-10-14(18)6-7-15(16)17/h2-11H,1H3,(H,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5279 kcal/mol

Physical Properties
Molecular Weight: 295.773 g/mol	logS: -4.80366	SlogP: 4.64262	Reactive groups: 0

Topological Properties
Globularity: 0.00339079	Sterimol/B1: 2.10769	Sterimol/B2: 2.48466	Sterimol/B3: 3.45319
Sterimol/B4: 5.93751	Sterimol/L: 17.6506

Surface and Volume Properties
Accessible surface: 522.458	Positive charged surface: 280.237	Negative charged surface: 236.968	Volume: 283.375
Hydrophobic surface: 469.882	Hydrophilic surface: 52.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.