MMsINC Database Search


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MMsINC code: MMs02929084

Type: Neutral
Formula: C₁₄H₁₇N₃O

SMILES:

O=C(Nc1cnn(CC)c1C)c1ccc(cc1)C

InChI:

InChI=1/C14H17N3O/c1-4-17-11(3)13(9-15-17)16-14(18)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7842 kcal/mol

Physical Properties
Molecular Weight: 243.31 g/mol	logS: -2.79944	SlogP: 3.03854	Reactive groups: 0

Topological Properties
Globularity: 0.0213097	Sterimol/B1: 2.02428	Sterimol/B2: 3.64649	Sterimol/B3: 3.8076
Sterimol/B4: 4.33033	Sterimol/L: 16.6013

Surface and Volume Properties
Accessible surface: 493.107	Positive charged surface: 319.158	Negative charged surface: 173.949	Volume: 250.5
Hydrophobic surface: 416.014	Hydrophilic surface: 77.093

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.