MMsINC Database Search


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MMsINC code: MMs00477977

Type: Neutral
Formula: C₁₇H₁₃ClN₄O

SMILES:

Clc1ccc(Nn2nc-3c(c2)C(=O)N(c2c-3cccc2)C)cc1

InChI:

InChI=1/C17H13ClN4O/c1-21-15-5-3-2-4-13(15)16-14(17(21)23)10-22(20-16)19-12-8-6-11(18)7-9-12/h2-10,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8905 kcal/mol

Physical Properties
Molecular Weight: 324.771 g/mol	logS: -4.58405	SlogP: 3.6687	Reactive groups: 0

Topological Properties
Globularity: 0.0137264	Sterimol/B1: 2.62848	Sterimol/B2: 2.66186	Sterimol/B3: 3.4646
Sterimol/B4: 7.02145	Sterimol/L: 15.4927

Surface and Volume Properties
Accessible surface: 541.083	Positive charged surface: 283.677	Negative charged surface: 257.406	Volume: 292.375
Hydrophobic surface: 444.774	Hydrophilic surface: 96.309

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.