MMsINC Database Search


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MMsINC code: MMs00064791

Type: Neutral
Formula: C₁₂H₁₁ClN₄

SMILES:

Clc1ccc(cc1)Cn1nc(C)c(C#N)c1N

InChI:

InChI=1/C12H11ClN4/c1-8-11(6-14)12(15)17(16-8)7-9-2-4-10(13)5-3-9/h2-5H,7,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6188 kcal/mol

Physical Properties
Molecular Weight: 246.701 g/mol	logS: -2.91358	SlogP: 2.6135	Reactive groups: 0

Topological Properties
Globularity: 0.14357	Sterimol/B1: 2.47002	Sterimol/B2: 3.69374	Sterimol/B3: 4.34758
Sterimol/B4: 6.19134	Sterimol/L: 13.4199

Surface and Volume Properties
Accessible surface: 460.149	Positive charged surface: 230.555	Negative charged surface: 229.594	Volume: 228.125
Hydrophobic surface: 328.133	Hydrophilic surface: 132.016

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.