MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00851157

Type: Neutral
Formula: C₁₉H₁₆ClN₅

SMILES:

Clc1cc(ccc1)CNc1ncnc2n(ncc12)-c1cc(ccc1)C

InChI:

InChI=1/C19H16ClN5/c1-13-4-2-7-16(8-13)25-19-17(11-24-25)18(22-12-23-19)21-10-14-5-3-6-15(20)9-14/h2-9,11-12H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8758 kcal/mol

Physical Properties
Molecular Weight: 349.825 g/mol	logS: -6.13666	SlogP: 4.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0377157	Sterimol/B1: 2.42447	Sterimol/B2: 3.30111	Sterimol/B3: 5.21595
Sterimol/B4: 7.11104	Sterimol/L: 18.6207

Surface and Volume Properties
Accessible surface: 620.314	Positive charged surface: 354.68	Negative charged surface: 260.098	Volume: 328.25
Hydrophobic surface: 537.8	Hydrophilic surface: 82.514

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.