MMsINC Database Search


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MMsINC code: MMs00120491

Type: Neutral
Formula: C₁₄H₁₁ClN₄

SMILES:

Clc1ccccc1-c1nc(NN)c2c(n1)cccc2

InChI:

InChI=1/C14H11ClN4/c15-11-7-3-1-5-9(11)13-17-12-8-4-2-6-10(12)14(18-13)19-16/h1-8H,16H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0189 kcal/mol

Physical Properties
Molecular Weight: 270.723 g/mol	logS: -5.56644	SlogP: 3.2358	Reactive groups: 0

Topological Properties
Globularity: 0.00174588	Sterimol/B1: 2.13035	Sterimol/B2: 2.14372	Sterimol/B3: 3.94405
Sterimol/B4: 6.76331	Sterimol/L: 14.1827

Surface and Volume Properties
Accessible surface: 465.909	Positive charged surface: 238.019	Negative charged surface: 216.819	Volume: 243.25
Hydrophobic surface: 351.422	Hydrophilic surface: 114.487

Pharmacophoric Properties
Hydrogen bond donors: 2	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.