MMsINC Database Search


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MMsINC code: MMs01604404

Type: Neutral
Formula: C₁₈H₁₇N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)c1ccccc1C)C

InChI:

InChI=1/C18H17N3O2/c1-12-7-3-4-8-13(12)18(23)21(2)11-16-19-15-10-6-5-9-14(15)17(22)20-16/h3-10H,11H2,1-2H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4188 kcal/mol

Physical Properties
Molecular Weight: 307.353 g/mol	logS: -4.49985	SlogP: 2.54062	Reactive groups: 0

Topological Properties
Globularity: 0.102965	Sterimol/B1: 2.24052	Sterimol/B2: 3.27127	Sterimol/B3: 5.10735
Sterimol/B4: 6.64832	Sterimol/L: 14.4623

Surface and Volume Properties
Accessible surface: 521.894	Positive charged surface: 319.39	Negative charged surface: 202.504	Volume: 296.375
Hydrophobic surface: 415.767	Hydrophilic surface: 106.127

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.