MMsINC Database Search


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MMsINC code: MMs02815779

Type: Neutral
Formula: C₁₄H₁₅ClN₄

SMILES:

Clc1cc2nc(nc(N)c2cc1)N(CC=C)CC=C

InChI:

InChI=1/C14H15ClN4/c1-3-7-19(8-4-2)14-17-12-9-10(15)5-6-11(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)=14.7336 kcal/mol

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

Topological Properties
Globularity: 0.0914258	Sterimol/B1: 2.097	Sterimol/B2: 2.38235	Sterimol/B3: 3.93831
Sterimol/B4: 8.60517	Sterimol/L: 12.5867

Surface and Volume Properties
Accessible surface: 500.685	Positive charged surface: 276.713	Negative charged surface: 219.003	Volume: 265.625
Hydrophobic surface: 315.302	Hydrophilic surface: 185.383

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.