MMsINC Database Search


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MMsINC code: MMs00331976

Type: Neutral
Formula: C₁₇H₁₄N₄O

SMILES:

Oc1n(nc(c1)-c1ccc(cc1)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H14N4O/c1-11-6-8-12(9-7-11)15-10-16(22)21(20-15)17-18-13-4-2-3-5-14(13)19-17/h2-10,22H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8045 kcal/mol

Physical Properties
Molecular Weight: 290.326 g/mol	logS: -5.37864	SlogP: 3.42962	Reactive groups: 0

Topological Properties
Globularity: 0.00297099	Sterimol/B1: 2.2096	Sterimol/B2: 2.51583	Sterimol/B3: 3.34953
Sterimol/B4: 6.07369	Sterimol/L: 18.1124

Surface and Volume Properties
Accessible surface: 542.495	Positive charged surface: 301.896	Negative charged surface: 240.598	Volume: 278.5
Hydrophobic surface: 444.879	Hydrophilic surface: 97.616

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.