MMsINC Database Search


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MMsINC code: MMs01181880

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)c1ccccc1C)c1ncccc1

InChI:

InChI=1/C17H16N4O/c1-13-6-2-3-8-15(13)21(12-16-19-10-11-20-16)17(22)14-7-4-5-9-18-14/h2-11H,12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.804 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -2.50807	SlogP: 3.22652	Reactive groups: 0

Topological Properties
Globularity: 0.231707	Sterimol/B1: 2.1559	Sterimol/B2: 5.02003	Sterimol/B3: 5.61649
Sterimol/B4: 5.78803	Sterimol/L: 12.9081

Surface and Volume Properties
Accessible surface: 492.795	Positive charged surface: 325.85	Negative charged surface: 166.945	Volume: 285.625
Hydrophobic surface: 404.977	Hydrophilic surface: 87.818

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.