MMsINC Database Search


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MMsINC code: MMs02249930

Type: Neutral
Formula: C₁₄H₁₅ClN₄

SMILES:

Clc1cc2c(nc(nc2N)N(CC=C)CC=C)cc1

InChI:

InChI=1/C14H15ClN4/c1-3-7-19(8-4-2)14-17-12-6-5-10(15)9-11(12)13(16)18-14/h3-6,9H,1-2,7-8H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4287 kcal/mol

Physical Properties
Molecular Weight: 274.755 g/mol	logS: -4.42246	SlogP: 3.0438	Reactive groups: 0

Topological Properties
Globularity: 0.0891391	Sterimol/B1: 2.097	Sterimol/B2: 2.39124	Sterimol/B3: 3.88691
Sterimol/B4: 8.66978	Sterimol/L: 13.4421

Surface and Volume Properties
Accessible surface: 502.862	Positive charged surface: 277.686	Negative charged surface: 220.208	Volume: 265.375
Hydrophobic surface: 317.22	Hydrophilic surface: 185.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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.