MMsINC Database Search


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MMsINC code: MMs00012448

Type: Neutral
Formula: C₁₀H₁₀ClN₃O₂

SMILES:

Clc1nc(N)c2cc(OC)c(OC)cc2n1

InChI:

InChI=1/C10H10ClN3O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(11)14-9(5)12/h3-4H,1-2H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6879 kcal/mol

Physical Properties
Molecular Weight: 239.662 g/mol	logS: -3.60335	SlogP: 1.8826	Reactive groups: 1

Topological Properties
Globularity: 0.0205423	Sterimol/B1: 2.37386	Sterimol/B2: 2.38076	Sterimol/B3: 2.38087
Sterimol/B4: 9.68999	Sterimol/L: 11.8961

Surface and Volume Properties
Accessible surface: 428.288	Positive charged surface: 273.247	Negative charged surface: 149.506	Volume: 205.125
Hydrophobic surface: 299.385	Hydrophilic surface: 128.903

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.