MMsINC Database Search


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MMsINC code: MMs03469563

Type: Neutral
Formula: C₁₅H₁₃ClN₄

SMILES:

Clc1ccc(cc1)Cc1c2c(nc(nc2N)N)ccc1

InChI:

InChI=1/C15H13ClN4/c16-11-6-4-9(5-7-11)8-10-2-1-3-12-13(10)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3526 kcal/mol

Physical Properties
Molecular Weight: 284.75 g/mol	logS: -5.33985	SlogP: 3.03837	Reactive groups: 0

Topological Properties
Globularity: 0.0747683	Sterimol/B1: 2.45718	Sterimol/B2: 3.54463	Sterimol/B3: 3.87375
Sterimol/B4: 6.99815	Sterimol/L: 16.0819

Surface and Volume Properties
Accessible surface: 490.117	Positive charged surface: 273.581	Negative charged surface: 212.241	Volume: 257.5
Hydrophobic surface: 318.622	Hydrophilic surface: 171.495

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.