MMsINC Database Search


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MMsINC code: MMs02096965

Type: Neutral
Formula: C₁₅H₁₀ClN₃O₂

SMILES:

Clc1cc2ncnc(Nc3cc4OCOc4cc3)c2cc1

InChI:

InChI=1/C15H10ClN3O2/c16-9-1-3-11-12(5-9)17-7-18-15(11)19-10-2-4-13-14(6-10)21-8-20-13/h1-7H,8H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9782 kcal/mol

Physical Properties
Molecular Weight: 299.717 g/mol	logS: -4.75539	SlogP: 3.7555	Reactive groups: 0

Topological Properties
Globularity: 0.0302463	Sterimol/B1: 2.22908	Sterimol/B2: 2.40009	Sterimol/B3: 3.82695
Sterimol/B4: 6.57595	Sterimol/L: 16.4452

Surface and Volume Properties
Accessible surface: 500.278	Positive charged surface: 276.727	Negative charged surface: 217.433	Volume: 256.75
Hydrophobic surface: 370.767	Hydrophilic surface: 129.511

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.