MMsINC Database Search


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MMsINC code: MMs02815791

Type: Neutral
Formula: C₁₅H₁₈N₄

SMILES:

n1c(N)c2cc(ccc2nc1N(CC=C)CC=C)C

InChI:

InChI=1/C15H18N4/c1-4-8-19(9-5-2)15-17-13-7-6-11(3)10-12(13)14(16)18-15/h4-7,10H,1-2,8-9H2,3H3,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6288 kcal/mol

Physical Properties
Molecular Weight: 254.337 g/mol	logS: -4.16209	SlogP: 2.69882	Reactive groups: 0

Topological Properties
Globularity: 0.0622097	Sterimol/B1: 3.28005	Sterimol/B2: 3.39943	Sterimol/B3: 4.75154
Sterimol/B4: 4.93536	Sterimol/L: 14.4478

Surface and Volume Properties
Accessible surface: 520.74	Positive charged surface: 331.063	Negative charged surface: 184.367	Volume: 266.625
Hydrophobic surface: 329.067	Hydrophilic surface: 191.673

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.