MMsINC Database Search


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MMsINC code: MMs00407486

Type: Neutral
Formula: C₁₁H₁₂ClN₅

SMILES:

Clc1ccc(cc1)CNc1nnnn1CC=C

InChI:

InChI=1/C11H12ClN5/c1-2-7-17-11(14-15-16-17)13-8-9-3-5-10(12)6-4-9/h2-6H,1,7-8H2,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3063 kcal/mol

Physical Properties
Molecular Weight: 249.705 g/mol	logS: -2.62609	SlogP: 2.6574	Reactive groups: 0

Topological Properties
Globularity: 0.107262	Sterimol/B1: 2.25986	Sterimol/B2: 3.56364	Sterimol/B3: 3.63796
Sterimol/B4: 6.77634	Sterimol/L: 14.2766

Surface and Volume Properties
Accessible surface: 480.739	Positive charged surface: 219.404	Negative charged surface: 227.764	Volume: 230.375
Hydrophobic surface: 354.577	Hydrophilic surface: 126.162

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.