MMsINC Database Search


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MMsINC code: MMs01911560

Type: Neutral
Formula: C₁₆H₁₀ClN₃O₂

SMILES:

Clc1cc2c(OC(N)=C(C2=O)c2[nH]c3c(n2)cccc3)cc1

InChI:

InChI=1/C16H10ClN3O2/c17-8-5-6-12-9(7-8)14(21)13(15(18)22-12)16-19-10-3-1-2-4-11(10)20-16/h1-7H,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7948 kcal/mol

Physical Properties
Molecular Weight: 311.728 g/mol	logS: -5.29121	SlogP: 3.1189	Reactive groups: 1

Topological Properties
Globularity: 0.000784943	Sterimol/B1: 2.15109	Sterimol/B2: 2.23762	Sterimol/B3: 3.53821
Sterimol/B4: 5.91288	Sterimol/L: 16.1943

Surface and Volume Properties
Accessible surface: 499.386	Positive charged surface: 255.036	Negative charged surface: 244.35	Volume: 264.375
Hydrophobic surface: 394.882	Hydrophilic surface: 104.504

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.