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MMsINC code: MMs02227350

Type: Neutral
Formula: C₁₆H₁₆N₆O

SMILES:

O=C(Nc1ccc(cc1)C=C)CCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C16H16N6O/c1-2-11-3-5-12(6-4-11)21-13(23)7-8-22-10-20-14-15(17)18-9-19-16(14)22/h2-6,9-10H,1,7-8H2,(H,21,23)(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1508 kcal/mol

Physical Properties
Molecular Weight: 308.345 g/mol	logS: -4.37313	SlogP: 2.3467	Reactive groups: 0

Topological Properties
Globularity: 0.0345307	Sterimol/B1: 2.91227	Sterimol/B2: 3.64174	Sterimol/B3: 4.03109
Sterimol/B4: 4.68734	Sterimol/L: 19.9969

Surface and Volume Properties
Accessible surface: 571.081	Positive charged surface: 386.918	Negative charged surface: 184.162	Volume: 291.5
Hydrophobic surface: 335.347	Hydrophilic surface: 235.734

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.