MMsINC Database Search


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MMsINC code: MMs02887423

Type: Neutral
Formula: C₂₀H₁₅N₅O

SMILES:

O(C)c1cc2c3ncnc(Nc4cc5c(nccc5)cc4)c3[nH]c2cc1

InChI:

InChI=1/C20H15N5O/c1-26-14-5-7-17-15(10-14)18-19(25-17)20(23-11-22-18)24-13-4-6-16-12(9-13)3-2-8-21-16/h2-11,25H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7704 kcal/mol

Physical Properties
Molecular Weight: 341.374 g/mol	logS: -4.96362	SlogP: 4.4115	Reactive groups: 0

Topological Properties
Globularity: 0.0134489	Sterimol/B1: 2.63753	Sterimol/B2: 3.18128	Sterimol/B3: 4.03618
Sterimol/B4: 4.99813	Sterimol/L: 20.1384

Surface and Volume Properties
Accessible surface: 586.197	Positive charged surface: 390.926	Negative charged surface: 184.581	Volume: 317.875
Hydrophobic surface: 460.737	Hydrophilic surface: 125.46

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.