MMsINC Database Search


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MMsINC code: MMs01634872

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C18H15N5O/c1-12-11-16(21-17(24)13-7-3-2-4-8-13)23(22-12)18-19-14-9-5-6-10-15(14)20-18/h2-11H,1H3,(H,19,20)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9756 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -5.15487	SlogP: 3.30932	Reactive groups: 0

Topological Properties
Globularity: 0.00342752	Sterimol/B1: 1.969	Sterimol/B2: 2.10338	Sterimol/B3: 2.51213
Sterimol/B4: 11.2158	Sterimol/L: 15.6486

Surface and Volume Properties
Accessible surface: 567.046	Positive charged surface: 308.669	Negative charged surface: 258.376	Volume: 300.875
Hydrophobic surface: 489.081	Hydrophilic surface: 77.965

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.