MMsINC Database Search


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MMsINC code: MMs00785276

Type: Neutral
Formula: C₁₈H₁₈N₄O

SMILES:

O(CC)c1ccc(N\C(=N/N)\c2nc3c(cc2)cccc3)cc1

InChI:

InChI=1/C18H18N4O/c1-2-23-15-10-8-14(9-11-15)20-18(22-19)17-12-7-13-5-3-4-6-16(13)21-17/h3-12H,2,19H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.2 kcal/mol

Physical Properties
Molecular Weight: 306.369 g/mol	logS: -4.65461	SlogP: 3.3659	Reactive groups: 0

Topological Properties
Globularity: 0.00843192	Sterimol/B1: 2.57047	Sterimol/B2: 2.83328	Sterimol/B3: 4.2039
Sterimol/B4: 4.77015	Sterimol/L: 19.7759

Surface and Volume Properties
Accessible surface: 574.915	Positive charged surface: 350.409	Negative charged surface: 219.603	Volume: 302.625
Hydrophobic surface: 451.688	Hydrophilic surface: 123.227

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.