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MMsINC code: MMs03401590

Type: Neutral
Formula: C₁₁H₁₂ClN₃

SMILES:

Cl\C=C(/C=N\N=C(/N)\c1ccccc1)\C

InChI:

InChI=1/C11H12ClN3/c1-9(7-12)8-14-15-11(13)10-5-3-2-4-6-10/h2-8H,1H3,(H2,13,15)/b9-7+,14-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3255 kcal/mol

Physical Properties
Molecular Weight: 221.691 g/mol	logS: -3.02581	SlogP: 2.6292	Reactive groups: 0

Topological Properties
Globularity: 0.00952254	Sterimol/B1: 2.17138	Sterimol/B2: 2.53055	Sterimol/B3: 3.30404
Sterimol/B4: 5.75275	Sterimol/L: 13.3109

Surface and Volume Properties
Accessible surface: 422.405	Positive charged surface: 219.931	Negative charged surface: 202.473	Volume: 211.375
Hydrophobic surface: 327.517	Hydrophilic surface: 94.888

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.