MMsINC Database Search


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MMsINC code: MMs02900299

Type: Neutral
Formula: C₁₇H₁₆ClN₃

SMILES:

Clc1ccc(cc1)-c1nc(C)c(n1-c1ccc(N)cc1)C

InChI:

InChI=1/C17H16ClN3/c1-11-12(2)21(16-9-7-15(19)8-10-16)17(20-11)13-3-5-14(18)6-4-13/h3-10H,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6211 kcal/mol

Physical Properties
Molecular Weight: 297.789 g/mol	logS: -5.47458	SlogP: 4.39174	Reactive groups: 0

Topological Properties
Globularity: 0.0934564	Sterimol/B1: 3.3223	Sterimol/B2: 3.48737	Sterimol/B3: 4.22507
Sterimol/B4: 7.82697	Sterimol/L: 12.6789

Surface and Volume Properties
Accessible surface: 529.125	Positive charged surface: 296.215	Negative charged surface: 232.91	Volume: 286.375
Hydrophobic surface: 454.049	Hydrophilic surface: 75.076

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.