MMsINC Database Search


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MMsINC code: MMs02226913

Type: Neutral
Formula: C₂₀H₁₆ClN₅O

SMILES:

Clc1cc2c(cc(N(Cc3cc4c(nc(nc4N)N)cc3)C=O)cc2)cc1

InChI:

InChI=1/C20H16ClN5O/c21-15-4-2-14-9-16(5-3-13(14)8-15)26(11-27)10-12-1-6-18-17(7-12)19(22)25-20(23)24-18/h1-9,11H,10H2,(H4,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6067 kcal/mol

Physical Properties
Molecular Weight: 377.835 g/mol	logS: -6.86163	SlogP: 4.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0899205	Sterimol/B1: 2.097	Sterimol/B2: 4.75455	Sterimol/B3: 4.94621
Sterimol/B4: 5.61582	Sterimol/L: 17.2001

Surface and Volume Properties
Accessible surface: 610.15	Positive charged surface: 344.283	Negative charged surface: 250.939	Volume: 340.125
Hydrophobic surface: 365.627	Hydrophilic surface: 244.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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.