MMsINC Database Search


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MMsINC code: MMs03874676

Type: Neutral
Formula: C₁₃H₁₂ClN₃

SMILES:

Clc1ccc(cc1)/C(=N/Nc1ccncc1)/C

InChI:

InChI=1/C13H12ClN3/c1-10(11-2-4-12(14)5-3-11)16-17-13-6-8-15-9-7-13/h2-9H,1H3,(H,15,17)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2213 kcal/mol

Physical Properties
Molecular Weight: 245.713 g/mol	logS: -2.78922	SlogP: 3.5711	Reactive groups: 0

Topological Properties
Globularity: 0.0414409	Sterimol/B1: 2.13443	Sterimol/B2: 2.69575	Sterimol/B3: 2.87224
Sterimol/B4: 8.1568	Sterimol/L: 13.4656

Surface and Volume Properties
Accessible surface: 468.192	Positive charged surface: 267.134	Negative charged surface: 201.058	Volume: 233.25
Hydrophobic surface: 435.383	Hydrophilic surface: 32.809

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.