MMsINC Database Search


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

MMsINC code: MMs00106214

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

OC1(N(N=C(C1)C)C(=O)c1cccnc1)c1ccccc1

InChI:

InChI=1/C16H15N3O2/c1-12-10-16(21,14-7-3-2-4-8-14)19(18-12)15(20)13-6-5-9-17-11-13/h2-9,11,21H,10H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0923 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.36436	SlogP: 2.4602	Reactive groups: 0

Topological Properties
Globularity: 0.158173	Sterimol/B1: 2.23566	Sterimol/B2: 3.66235	Sterimol/B3: 4.71709
Sterimol/B4: 8.40078	Sterimol/L: 14.1203

Surface and Volume Properties
Accessible surface: 502.606	Positive charged surface: 317.965	Negative charged surface: 184.641	Volume: 268.5
Hydrophobic surface: 427.534	Hydrophilic surface: 75.072

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.