MMsINC Database Search


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MMsINC code: MMs02819948

Type: Neutral
Formula: C₁₇H₁₅ClN₆O₂

SMILES:

Clc1ccc(cc1)-c1c(nc(nc1N)N)CNc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15ClN6O2/c18-11-6-4-10(5-7-11)15-14(22-17(20)23-16(15)19)9-21-12-2-1-3-13(8-12)24(25)26/h1-8,21H,9H2,(H4,19,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3836 kcal/mol

Physical Properties
Molecular Weight: 370.8 g/mol	logS: -6.31068	SlogP: 3.7481	Reactive groups: 0

Topological Properties
Globularity: 0.134656	Sterimol/B1: 2.48035	Sterimol/B2: 5.94205	Sterimol/B3: 6.32047
Sterimol/B4: 7.65046	Sterimol/L: 15.0626

Surface and Volume Properties
Accessible surface: 595	Positive charged surface: 301.586	Negative charged surface: 291.735	Volume: 321.125
Hydrophobic surface: 330.945	Hydrophilic surface: 264.055

Pharmacophoric Properties
Hydrogen bond donors: 3	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.