MMsINC Database Search


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MMsINC code: MMs00343474

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O(CCNC(=O)C(=O)NCCc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C15H19N3O3/c1-21-9-8-17-15(20)14(19)16-7-6-11-10-18-13-5-3-2-4-12(11)13/h2-5,10,18H,6-9H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2597 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.19759	SlogP: 0.58917	Reactive groups: 0

Topological Properties
Globularity: 0.0552649	Sterimol/B1: 2.25799	Sterimol/B2: 4.61934	Sterimol/B3: 4.74677
Sterimol/B4: 5.69396	Sterimol/L: 18.6241

Surface and Volume Properties
Accessible surface: 575.365	Positive charged surface: 405.662	Negative charged surface: 164.766	Volume: 282
Hydrophobic surface: 415.66	Hydrophilic surface: 159.705

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.