MMsINC Database Search


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

MMsINC code: MMs01892784

Type: Neutral
Formula: C₁₄H₁₃N₅O₂

SMILES:

OC(=O)C(Nc1ncnc2[nH]cnc12)Cc1ccccc1

InChI:

InChI=1/C14H13N5O2/c20-14(21)10(6-9-4-2-1-3-5-9)19-13-11-12(16-7-15-11)17-8-18-13/h1-5,7-8,10H,6H2,(H,20,21)(H2,15,16,17,18,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5743 kcal/mol

Physical Properties
Molecular Weight: 283.291 g/mol	logS: -3.40487	SlogP: 1.46067	Reactive groups: 0

Topological Properties
Globularity: 0.200498	Sterimol/B1: 2.45133	Sterimol/B2: 3.89923	Sterimol/B3: 4.03958
Sterimol/B4: 8.83701	Sterimol/L: 12.3292

Surface and Volume Properties
Accessible surface: 502.62	Positive charged surface: 340.142	Negative charged surface: 162.478	Volume: 256.875
Hydrophobic surface: 308.12	Hydrophilic surface: 194.5

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs01892785
IBS-ZINC04783142