MMsINC Database Search


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MMsINC code: MMs01752010

Type: Neutral
Formula: C₁₈H₁₀ClN₅O

SMILES:

Clc1ccc(cc1)-c1nc(ncc1C#N)Nc1oc2c(n1)cccc2

InChI:

InChI=1/C18H10ClN5O/c19-13-7-5-11(6-8-13)16-12(9-20)10-21-17(23-16)24-18-22-14-3-1-2-4-15(14)25-18/h1-8,10H,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3318 kcal/mol

Physical Properties
Molecular Weight: 347.765 g/mol	logS: -7.22195	SlogP: 4.55348	Reactive groups: 0

Topological Properties
Globularity: 0.00871771	Sterimol/B1: 2.62999	Sterimol/B2: 2.72232	Sterimol/B3: 3.70272
Sterimol/B4: 5.84502	Sterimol/L: 19.3601

Surface and Volume Properties
Accessible surface: 587.509	Positive charged surface: 302.136	Negative charged surface: 281.574	Volume: 304.5
Hydrophobic surface: 426.657	Hydrophilic surface: 160.852

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.