MMsINC Database Search


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MMsINC code: MMs02224775

Type: Neutral
Formula: C₁₉H₁₇N₃O

SMILES:

O=C(C(CCc1ncccc1)c1ncccc1)c1cccnc1

InChI:

InChI=1/C19H17N3O/c23-19(15-6-5-11-20-14-15)17(18-8-2-4-13-22-18)10-9-16-7-1-3-12-21-16/h1-8,11-14,17H,9-10H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7146 kcal/mol

Physical Properties
Molecular Weight: 303.365 g/mol	logS: -1.95628	SlogP: 3.47087	Reactive groups: 0

Topological Properties
Globularity: 0.0923983	Sterimol/B1: 3.61463	Sterimol/B2: 3.64805	Sterimol/B3: 4.79092
Sterimol/B4: 6.54217	Sterimol/L: 16.1705

Surface and Volume Properties
Accessible surface: 563.547	Positive charged surface: 373.447	Negative charged surface: 190.1	Volume: 303.875
Hydrophobic surface: 514.146	Hydrophilic surface: 49.401

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.