MMsINC Database Search


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

MMsINC code: MMs00065988

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(CC)c1ccccc1-c1n[nH]c(c1)C(=O)N\N=C\c1cccnc1

InChI:

InChI=1/C18H17N5O2/c1-2-25-17-8-4-3-7-14(17)15-10-16(22-21-15)18(24)23-20-12-13-6-5-9-19-11-13/h3-12H,2H2,1H3,(H,21,22)(H,23,24)/b20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.228 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.64174	SlogP: 2.6343	Reactive groups: 0

Topological Properties
Globularity: 0.00267669	Sterimol/B1: 2.16141	Sterimol/B2: 2.37759	Sterimol/B3: 2.37988
Sterimol/B4: 8.92832	Sterimol/L: 19.9633

Surface and Volume Properties
Accessible surface: 622.757	Positive charged surface: 412.197	Negative charged surface: 210.56	Volume: 323.5
Hydrophobic surface: 448.379	Hydrophilic surface: 174.378

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.