MMsINC Database Search


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MMsINC code: MMs03775791

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1OCC)\C=N/N=C(N)N

InChI:

InChI=1/C17H20N4O2/c1-2-22-16-10-14(11-20-21-17(18)19)8-9-15(16)23-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H4,18,19,21)/b20-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.569 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -4.11409	SlogP: 2.538	Reactive groups: 0

Topological Properties
Globularity: 0.0465843	Sterimol/B1: 2.51771	Sterimol/B2: 3.39023	Sterimol/B3: 3.93896
Sterimol/B4: 10.0122	Sterimol/L: 17.3079

Surface and Volume Properties
Accessible surface: 612.716	Positive charged surface: 419.698	Negative charged surface: 193.018	Volume: 306.875
Hydrophobic surface: 404.551	Hydrophilic surface: 208.165

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.