MMsINC Database Search


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MMsINC code: MMs02112815

Type: Neutral
Formula: C₁₄H₁₁ClN₄O

SMILES:

Clc1cc(OCc2nc([nH]n2)-c2ccncc2)ccc1

InChI:

InChI=1/C14H11ClN4O/c15-11-2-1-3-12(8-11)20-9-13-17-14(19-18-13)10-4-6-16-7-5-10/h1-8H,9H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5719 kcal/mol

Physical Properties
Molecular Weight: 286.722 g/mol	logS: -3.79529	SlogP: 3.3655	Reactive groups: 0

Topological Properties
Globularity: 0.0584876	Sterimol/B1: 2.57109	Sterimol/B2: 3.70226	Sterimol/B3: 4.82688
Sterimol/B4: 5.85525	Sterimol/L: 16.8665

Surface and Volume Properties
Accessible surface: 520.045	Positive charged surface: 293.811	Negative charged surface: 226.234	Volume: 255.75
Hydrophobic surface: 420.681	Hydrophilic surface: 99.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.