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MMsINC code: MMs00314272

Type: Neutral
Formula: C₁₈H₁₉N₅O

SMILES:

O=C(Nc1cc(ccc1C)C)C(Cc1ccccc1)c1[nH]nnn1

InChI:

InChI=1/C18H19N5O/c1-12-8-9-13(2)16(10-12)19-18(24)15(17-20-22-23-21-17)11-14-6-4-3-5-7-14/h3-10,15H,11H2,1-2H3,(H,19,24)(H,20,21,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3846 kcal/mol

Physical Properties
Molecular Weight: 321.384 g/mol	logS: -3.53706	SlogP: 2.78151	Reactive groups: 0

Topological Properties
Globularity: 0.0569523	Sterimol/B1: 2.19969	Sterimol/B2: 2.76776	Sterimol/B3: 3.9786
Sterimol/B4: 7.89528	Sterimol/L: 16.4495

Surface and Volume Properties
Accessible surface: 566.868	Positive charged surface: 302.67	Negative charged surface: 234.837	Volume: 311.875
Hydrophobic surface: 480.887	Hydrophilic surface: 85.981

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00314273
ASINEX-ZINC04169442