MMsINC Database Search


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

MMsINC code: MMs02464530

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C1NC(=O)c2c(ccnc2)C1(C)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C18H15N3O2/c1-18(15-9-11-5-3-4-6-14(11)21(15)2)13-7-8-19-10-12(13)16(22)20-17(18)23/h3-10H,1-2H3,(H,20,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2159 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -3.02511	SlogP: 2.5085	Reactive groups: 0

Topological Properties
Globularity: 0.257321	Sterimol/B1: 2.02998	Sterimol/B2: 4.33892	Sterimol/B3: 5.59389
Sterimol/B4: 6.65521	Sterimol/L: 13.3351

Surface and Volume Properties
Accessible surface: 491.489	Positive charged surface: 301.895	Negative charged surface: 183.732	Volume: 284.875
Hydrophobic surface: 364.099	Hydrophilic surface: 127.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.