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MMsINC code: MMs03407274

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)/C(=N/C(C)C)/N

InChI:

InChI=1/C16H18N4O/c1-11(2)19-15(17)12-5-7-13(8-6-12)16(21)20-14-4-3-9-18-10-14/h3-11H,1-2H3,(H2,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4715 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.09804	SlogP: 2.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0260955	Sterimol/B1: 2.3235	Sterimol/B2: 3.15269	Sterimol/B3: 4.86916
Sterimol/B4: 5.19543	Sterimol/L: 18.3716

Surface and Volume Properties
Accessible surface: 554.208	Positive charged surface: 372.153	Negative charged surface: 182.055	Volume: 281.625
Hydrophobic surface: 409.73	Hydrophilic surface: 144.478

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.