MMsINC Database Search


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MMsINC code: MMs00548633

Type: Neutral
Formula: C₂₀H₁₄ClN₅O

SMILES:

Clc1cc(N\N=C\C=2C(C)=C(c3n(c4c(n3)cccc4)C=2O)C#N)ccc1

InChI:

InChI=1/C20H14ClN5O/c1-12-15(10-22)19-24-17-7-2-3-8-18(17)26(19)20(27)16(12)11-23-25-14-6-4-5-13(21)9-14/h2-9,11,25,27H,1H3/b23-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.054 kcal/mol

Physical Properties
Molecular Weight: 375.819 g/mol	logS: -5.5042	SlogP: 4.82488	Reactive groups: 0

Topological Properties
Globularity: 0.00260176	Sterimol/B1: 2.09889	Sterimol/B2: 2.5028	Sterimol/B3: 4.69027
Sterimol/B4: 5.97481	Sterimol/L: 18.8522

Surface and Volume Properties
Accessible surface: 599.6	Positive charged surface: 303.374	Negative charged surface: 296.227	Volume: 336.5
Hydrophobic surface: 442.542	Hydrophilic surface: 157.058

Pharmacophoric Properties
Hydrogen bond donors: 2	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.