MMsINC Database Search


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MMsINC code: MMs02093032

Type: Neutral
Formula: C₁₃H₉Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1n2c(nc1)C(N)=CC=C2

InChI:

InChI=1/C13H9Cl2N3/c14-9-4-3-8(6-10(9)15)12-7-17-13-11(16)2-1-5-18(12)13/h1-7H,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6055 kcal/mol

Physical Properties
Molecular Weight: 278.142 g/mol	logS: -4.23639	SlogP: 3.6408	Reactive groups: 0

Topological Properties
Globularity: 0.00987486	Sterimol/B1: 2.12618	Sterimol/B2: 2.9775	Sterimol/B3: 2.99382
Sterimol/B4: 6.40904	Sterimol/L: 14.6232

Surface and Volume Properties
Accessible surface: 456.134	Positive charged surface: 205.171	Negative charged surface: 250.963	Volume: 238.5
Hydrophobic surface: 377.871	Hydrophilic surface: 78.263

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

MMs02093033
KEYORGANICS-ZINC00168700