MMsINC Database Search


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MMsINC code: MMs02377254

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(C)c1ccc(cc1)C1CC(=O)N(C(=O)C1)c1ncccn1

InChI:

InChI=1/C16H15N3O3/c1-22-13-5-3-11(4-6-13)12-9-14(20)19(15(21)10-12)16-17-7-2-8-18-16/h2-8,12H,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1209 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.03988	SlogP: 1.9224	Reactive groups: 0

Topological Properties
Globularity: 0.0602266	Sterimol/B1: 2.24701	Sterimol/B2: 3.90482	Sterimol/B3: 3.99272
Sterimol/B4: 5.09234	Sterimol/L: 18.1169

Surface and Volume Properties
Accessible surface: 530.168	Positive charged surface: 375.83	Negative charged surface: 154.339	Volume: 274
Hydrophobic surface: 430.589	Hydrophilic surface: 99.579

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.