MMsINC Database Search


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MMsINC code: MMs01508423

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCCC(C)C

InChI:

InChI=1/C15H19N3O2/c1-11(2)7-8-16-14(19)9-18-10-17-13-6-4-3-5-12(13)15(18)20/h3-6,10-11H,7-9H2,1-2H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6982 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -3.71373	SlogP: 1.9645	Reactive groups: 0

Topological Properties
Globularity: 0.0462362	Sterimol/B1: 2.17383	Sterimol/B2: 2.88687	Sterimol/B3: 4.06184
Sterimol/B4: 5.9591	Sterimol/L: 17.7434

Surface and Volume Properties
Accessible surface: 538.237	Positive charged surface: 362.421	Negative charged surface: 175.816	Volume: 271
Hydrophobic surface: 381.305	Hydrophilic surface: 156.932

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.