MMsINC Database Search


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MMsINC code: MMs00221069

Type: Neutral
Formula: C₁₈H₁₁ClN₄O₂

SMILES:

Clc1ncccc1C(=O)Nc1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C18H11ClN4O2/c19-15-13(3-1-9-20-15)17(24)22-12-7-5-11(6-8-12)18-23-16-14(25-18)4-2-10-21-16/h1-10H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6477 kcal/mol

Physical Properties
Molecular Weight: 350.765 g/mol	logS: -6.90943	SlogP: 4.1905	Reactive groups: 0

Topological Properties
Globularity: 0.0073076	Sterimol/B1: 2.097	Sterimol/B2: 3.29935	Sterimol/B3: 3.66805
Sterimol/B4: 5.70983	Sterimol/L: 19.9594

Surface and Volume Properties
Accessible surface: 578.261	Positive charged surface: 317.621	Negative charged surface: 260.64	Volume: 304.25
Hydrophobic surface: 464.447	Hydrophilic surface: 113.814

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.