MMsINC Database Search


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MMsINC code: MMs02195222

Type: Tautomer
Formula: C₁₄H₁₃ClN₄

SMILES:

Clc1cc2[nH]c(nc2nc1)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H13ClN4/c1-19(2)11-5-3-9(4-6-11)13-17-12-7-10(15)8-16-14(12)18-13/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7683 kcal/mol

Physical Properties
Molecular Weight: 272.739 g/mol	logS: -5.13086	SlogP: 3.3443	Reactive groups: 0

Topological Properties
Globularity: 0.00592188	Sterimol/B1: 2.50901	Sterimol/B2: 2.51325	Sterimol/B3: 2.5149
Sterimol/B4: 4.8607	Sterimol/L: 16.9675

Surface and Volume Properties
Accessible surface: 495.108	Positive charged surface: 309.934	Negative charged surface: 185.174	Volume: 256.25
Hydrophobic surface: 437.934	Hydrophilic surface: 57.174

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

search links for this molecule:

Parent related molecule:

MMs02195221
NANOSIN-ZINC01506748