MMsINC Database Search


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MMsINC code: MMs02137862

Type: Neutral
Formula: C₁₈H₁₃ClN₆

SMILES:

Clc1cc(ccc1)-c1nc(ncc1-c1nnnn1-c1ccccc1)C

InChI:

InChI=1/C18H13ClN6/c1-12-20-11-16(17(21-12)13-6-5-7-14(19)10-13)18-22-23-24-25(18)15-8-3-2-4-9-15/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2218 kcal/mol

Physical Properties
Molecular Weight: 348.797 g/mol	logS: -5.76361	SlogP: 3.74812	Reactive groups: 0

Topological Properties
Globularity: 0.12518	Sterimol/B1: 2.13575	Sterimol/B2: 3.77388	Sterimol/B3: 3.86746
Sterimol/B4: 10.3928	Sterimol/L: 14.4812

Surface and Volume Properties
Accessible surface: 558.168	Positive charged surface: 256.283	Negative charged surface: 272.684	Volume: 313.625
Hydrophobic surface: 493.078	Hydrophilic surface: 65.09

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.