MMsINC Database Search


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MMsINC code: MMs00402166

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

Oc1c2c(ncc1NC(=O)NCC1CC1)cccc2

InChI:

InChI=1/C14H15N3O2/c18-13-10-3-1-2-4-11(10)15-8-12(13)17-14(19)16-7-9-5-6-9/h1-4,8-9H,5-7H2,(H,15,18)(H2,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6194 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.28349	SlogP: 2.4719	Reactive groups: 0

Topological Properties
Globularity: 0.0232808	Sterimol/B1: 3.04318	Sterimol/B2: 3.08412	Sterimol/B3: 3.26421
Sterimol/B4: 4.79473	Sterimol/L: 17.0197

Surface and Volume Properties
Accessible surface: 505.374	Positive charged surface: 333.101	Negative charged surface: 166.532	Volume: 246.25
Hydrophobic surface: 333.279	Hydrophilic surface: 172.095

Pharmacophoric Properties
Hydrogen bond donors: 3	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.