MMsINC Database Search


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MMsINC code: MMs02286597

Type: Neutral
Formula: C₁₃H₁₀Cl₂N₄

SMILES:

Clc1ccc(nc1)N\C=C\C=N\c1ncc(Cl)cc1

InChI:

InChI=1/C13H10Cl2N4/c14-10-2-4-12(18-8-10)16-6-1-7-17-13-5-3-11(15)9-19-13/h1-9H,(H,16,18)/b6-1+,17-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9982 kcal/mol

Physical Properties
Molecular Weight: 293.157 g/mol	logS: -2.97991	SlogP: 4.1115	Reactive groups: 0

Topological Properties
Globularity: 8.27764e-08	Sterimol/B1: 2.09713	Sterimol/B2: 2.0985	Sterimol/B3: 2.67245
Sterimol/B4: 5.26594	Sterimol/L: 18.9069

Surface and Volume Properties
Accessible surface: 524.104	Positive charged surface: 253.4	Negative charged surface: 270.704	Volume: 260.125
Hydrophobic surface: 437.351	Hydrophilic surface: 86.753

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.