MMsINC Database Search


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MMsINC code: MMs03483730

Type: Neutral
Formula: C₁₇H₁₈N₄O

SMILES:

Oc1c2c([nH]c1\C=C(/C(=N)N1CCCCC1)\C#N)cccc2

InChI:

InChI=1/C17H18N4O/c18-11-12(17(19)21-8-4-1-5-9-21)10-15-16(22)13-6-2-3-7-14(13)20-15/h2-3,6-7,10,19-20,22H,1,4-5,8-9H2/b12-10-,19-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3026 kcal/mol

Physical Properties
Molecular Weight: 294.358 g/mol	logS: -3.35358	SlogP: 3.24365	Reactive groups: 0

Topological Properties
Globularity: 0.13182	Sterimol/B1: 3.3668	Sterimol/B2: 3.83779	Sterimol/B3: 4.27213
Sterimol/B4: 7.90501	Sterimol/L: 12.9479

Surface and Volume Properties
Accessible surface: 519.615	Positive charged surface: 316.516	Negative charged surface: 197.087	Volume: 291.625
Hydrophobic surface: 355.506	Hydrophilic surface: 164.109

Pharmacophoric Properties
Hydrogen bond donors: 3	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.