MMsINC Database Search


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MMsINC code: MMs00119081

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)Cn1nc(cc1N)-c1ccc(cc1)C

InChI:

InChI=1/C17H16ClN3/c1-12-2-6-14(7-3-12)16-10-17(19)21(20-16)11-13-4-8-15(18)9-5-13/h2-10H,11,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5371 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.11836	SlogP: 4.40882	Reactive groups: 0

Topological Properties
Globularity: 0.0688555	Sterimol/B1: 3.98226	Sterimol/B2: 4.06102	Sterimol/B3: 4.36935
Sterimol/B4: 6.00572	Sterimol/L: 16.2594

Surface and Volume Properties
Accessible surface: 549.306	Positive charged surface: 283.736	Negative charged surface: 265.57	Volume: 288.625
Hydrophobic surface: 478.638	Hydrophilic surface: 70.668

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