MMsINC Database Search


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MMsINC code: MMs03244409

Type: Neutral
Formula: C₁₈H₁₁ClN₄O₃

SMILES:

Clc1cc2nc(oc2cc1)-c1cnc(nc1)Nc1ccccc1C(O)=O

InChI:

InChI=1/C18H11ClN4O3/c19-11-5-6-15-14(7-11)22-16(26-15)10-8-20-18(21-9-10)23-13-4-2-1-3-12(13)17(24)25/h1-9H,(H,24,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0637 kcal/mol

Physical Properties
Molecular Weight: 366.764 g/mol	logS: -6.52916	SlogP: 4.38	Reactive groups: 0

Topological Properties
Globularity: 0.0106602	Sterimol/B1: 2.65252	Sterimol/B2: 2.67404	Sterimol/B3: 2.80881
Sterimol/B4: 6.37883	Sterimol/L: 18.888

Surface and Volume Properties
Accessible surface: 589.628	Positive charged surface: 330.955	Negative charged surface: 258.672	Volume: 310.875
Hydrophobic surface: 425.448	Hydrophilic surface: 164.18

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs03244410
PUBCHEM-ZINC05338244