MMsINC Database Search


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MMsINC code: MMs02701216

Type: Neutral
Formula: C₁₇H₁₃ClN₄

SMILES:

Clc1ccc(cc1)CNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C17H13ClN4/c18-12-7-5-11(6-8-12)9-19-17-16-15(20-10-21-17)13-3-1-2-4-14(13)22-16/h1-8,10,22H,9H2,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.767 kcal/mol

Physical Properties
Molecular Weight: 308.772 g/mol	logS: -5.00303	SlogP: 4.643	Reactive groups: 0

Topological Properties
Globularity: 0.0463862	Sterimol/B1: 3.61701	Sterimol/B2: 3.6202	Sterimol/B3: 3.81708
Sterimol/B4: 6.57836	Sterimol/L: 17.3921

Surface and Volume Properties
Accessible surface: 549.438	Positive charged surface: 294.976	Negative charged surface: 248.618	Volume: 285
Hydrophobic surface: 446.621	Hydrophilic surface: 102.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.