MMsINC Database Search


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MMsINC code: MMs01634471

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\N=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C18H18N4O/c1-21(2)14-10-8-13(9-11-14)12-19-20-17-15-6-4-5-7-16(15)22(3)18(17)23/h4-12H,1-3H3/b19-12+,20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.677 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -3.96405	SlogP: 2.5522	Reactive groups: 0

Topological Properties
Globularity: 0.00559886	Sterimol/B1: 2.51297	Sterimol/B2: 2.51499	Sterimol/B3: 3.90465
Sterimol/B4: 6.1515	Sterimol/L: 17.4953

Surface and Volume Properties
Accessible surface: 569.033	Positive charged surface: 392.74	Negative charged surface: 176.293	Volume: 310
Hydrophobic surface: 479.513	Hydrophilic surface: 89.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.