MMsINC Database Search


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MMsINC code: MMs01028016

Type: Neutral
Formula: C₁₇H₁₈N₄O₂

SMILES:

O=C1N(N=C(n2c1ccc2)C)CC(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C17H18N4O2/c1-11-7-12(2)9-14(8-11)18-16(22)10-21-17(23)15-5-4-6-20(15)13(3)19-21/h4-9H,10H2,1-3H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.679 kcal/mol

Physical Properties
Molecular Weight: 310.357 g/mol	logS: -3.60964	SlogP: 2.38094	Reactive groups: 0

Topological Properties
Globularity: 0.0851897	Sterimol/B1: 3.08654	Sterimol/B2: 3.6733	Sterimol/B3: 4.3679
Sterimol/B4: 6.17637	Sterimol/L: 16.4191

Surface and Volume Properties
Accessible surface: 577.091	Positive charged surface: 343.703	Negative charged surface: 233.388	Volume: 299
Hydrophobic surface: 456.989	Hydrophilic surface: 120.102

Pharmacophoric Properties
Hydrogen bond donors: 1	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.