MMsINC Database Search


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MMsINC code: MMs02046048

Type: Neutral
Formula: C₁₅H₁₄ClN₅

SMILES:

Clc1cc(-n2ncc3c2ncnc3NCC=C)ccc1C

InChI:

InChI=1/C15H14ClN5/c1-3-6-17-14-12-8-20-21(15(12)19-9-18-14)11-5-4-10(2)13(16)7-11/h3-5,7-9H,1,6H2,2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0146 kcal/mol

Physical Properties
Molecular Weight: 299.765 g/mol	logS: -4.55154	SlogP: 3.37522	Reactive groups: 0

Topological Properties
Globularity: 0.0195808	Sterimol/B1: 2.80491	Sterimol/B2: 3.14089	Sterimol/B3: 4.17554
Sterimol/B4: 4.5744	Sterimol/L: 17.9059

Surface and Volume Properties
Accessible surface: 543.819	Positive charged surface: 323.413	Negative charged surface: 214.155	Volume: 278.5
Hydrophobic surface: 406.797	Hydrophilic surface: 137.022

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.