MMsINC Database Search


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MMsINC code: MMs02959569

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C1n2ncnc2NC(=C1)c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H19N5O2/c1-13(2)14-6-8-15(9-7-14)18-11-19(24-20(23-18)21-12-22-24)16-4-3-5-17(10-16)25(26)27/h3-13,19H,1-2H3,(H,21,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.536 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -6.82619	SlogP: 4.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0813806	Sterimol/B1: 3.5516	Sterimol/B2: 3.81744	Sterimol/B3: 4.62912
Sterimol/B4: 7.96977	Sterimol/L: 16.8763

Surface and Volume Properties
Accessible surface: 618.021	Positive charged surface: 342.938	Negative charged surface: 275.083	Volume: 338.25
Hydrophobic surface: 388.391	Hydrophilic surface: 229.63

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.