MMsINC Database Search


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MMsINC code: MMs02669704

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C(Nc1ccccc1C)c1n(nc(c1)CCC)C

InChI:

InChI=1/C15H19N3O/c1-4-7-12-10-14(18(3)17-12)15(19)16-13-9-6-5-8-11(13)2/h5-6,8-10H,4,7H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3473 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -3.02869	SlogP: 3.29249	Reactive groups: 0

Topological Properties
Globularity: 0.0296259	Sterimol/B1: 2.61164	Sterimol/B2: 3.28524	Sterimol/B3: 3.3274
Sterimol/B4: 6.74803	Sterimol/L: 16.5113

Surface and Volume Properties
Accessible surface: 528.665	Positive charged surface: 363.724	Negative charged surface: 164.941	Volume: 265.25
Hydrophobic surface: 461.36	Hydrophilic surface: 67.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.