MMsINC Database Search


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MMsINC code: MMs00966106

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O(C)c1ccc(NC(=O)CN2N=Cc3c(n(c4c3cccc4)C)C2=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.848 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -4.1703	SlogP: 2.9745	Reactive groups: 0

Topological Properties
Globularity: 0.0847527	Sterimol/B1: 2.20511	Sterimol/B2: 2.72314	Sterimol/B3: 5.73146
Sterimol/B4: 6.76281	Sterimol/L: 19.4026

Surface and Volume Properties
Accessible surface: 622.7	Positive charged surface: 413.13	Negative charged surface: 204.01	Volume: 339.25
Hydrophobic surface: 500.904	Hydrophilic surface: 121.796

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.