MMsINC Database Search


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MMsINC code: MMs03642905

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(Cc1ccccc1)c1ccc(cc1)/C(=N/N=C(N)N)/CC

InChI:

InChI=1/C17H20N4O/c1-2-16(20-21-17(18)19)14-8-10-15(11-9-14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H4,18,19,21)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5304 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -4.24443	SlogP: 2.9195	Reactive groups: 0

Topological Properties
Globularity: 0.0436298	Sterimol/B1: 2.50673	Sterimol/B2: 2.63101	Sterimol/B3: 3.97153
Sterimol/B4: 8.70588	Sterimol/L: 17.5084

Surface and Volume Properties
Accessible surface: 590.216	Positive charged surface: 387.052	Negative charged surface: 203.163	Volume: 300.25
Hydrophobic surface: 412.962	Hydrophilic surface: 177.254

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.