MMsINC Database Search


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MMsINC code: MMs00978613

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1CN(C(N)=C1c1[nH]c2c(n1)cccc2)c1cc(ccc1)C(OCC)=O

InChI:

InChI=1/C20H18N4O3/c1-2-27-20(26)12-6-5-7-13(10-12)24-11-16(25)17(18(24)21)19-22-14-8-3-4-9-15(14)23-19/h3-10H,2,11,21H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1237 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.84912	SlogP: 2.4562	Reactive groups: 1

Topological Properties
Globularity: 0.054612	Sterimol/B1: 2.86931	Sterimol/B2: 3.82795	Sterimol/B3: 5.61436
Sterimol/B4: 5.76479	Sterimol/L: 20.967

Surface and Volume Properties
Accessible surface: 634.808	Positive charged surface: 410.094	Negative charged surface: 224.714	Volume: 339.375
Hydrophobic surface: 450.358	Hydrophilic surface: 184.45

Pharmacophoric Properties
Hydrogen bond donors: 3	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.