MMsINC Database Search


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

MMsINC code: MMs02407203

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1ccccc1\C=N/NC(N\N=C\c1ccccc1OC)=N

InChI:

InChI=1/C17H19N5O2/c1-23-15-9-5-3-7-13(15)11-19-21-17(18)22-20-12-14-8-4-6-10-16(14)24-2/h3-12H,1-2H3,(H3,18,21,22)/b19-11-,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.661 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -3.92013	SlogP: 2.18577	Reactive groups: 0

Topological Properties
Globularity: 0.0194466	Sterimol/B1: 2.20456	Sterimol/B2: 4.044	Sterimol/B3: 4.29863
Sterimol/B4: 5.34169	Sterimol/L: 19.1789

Surface and Volume Properties
Accessible surface: 608.688	Positive charged surface: 429.35	Negative charged surface: 179.339	Volume: 317
Hydrophobic surface: 475.66	Hydrophilic surface: 133.028

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.