MMsINC Database Search


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MMsINC code: MMs01014820

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O1c2c(N(CC1CC)C(=O)n1ccnc1)cccc2

InChI:

InChI=1/C14H15N3O2/c1-2-11-9-17(14(18)16-8-7-15-10-16)12-5-3-4-6-13(12)19-11/h3-8,10-11H,2,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.205 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.55771	SlogP: 2.5288	Reactive groups: 0

Topological Properties
Globularity: 0.0568415	Sterimol/B1: 2.51685	Sterimol/B2: 2.56202	Sterimol/B3: 3.52572
Sterimol/B4: 9.44311	Sterimol/L: 12.9125

Surface and Volume Properties
Accessible surface: 461.557	Positive charged surface: 307.21	Negative charged surface: 154.347	Volume: 244.125
Hydrophobic surface: 367.011	Hydrophilic surface: 94.546

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.