MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00070735

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

OC1(N(N=C(C1)C)C(=O)c1ccccc1O)c1cccnc1

InChI:

InChI=1/C16H15N3O3/c1-11-9-16(22,12-5-4-8-17-10-12)19(18-11)15(21)13-6-2-3-7-14(13)20/h2-8,10,20,22H,9H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.704 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -2.00241	SlogP: 2.1658	Reactive groups: 0

Topological Properties
Globularity: 0.159803	Sterimol/B1: 2.2105	Sterimol/B2: 3.47964	Sterimol/B3: 4.74382
Sterimol/B4: 8.73287	Sterimol/L: 13.2232

Surface and Volume Properties
Accessible surface: 507.38	Positive charged surface: 327.061	Negative charged surface: 180.319	Volume: 274.5
Hydrophobic surface: 394.175	Hydrophilic surface: 113.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.