MMsINC Database Search


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

MMsINC code: MMs02553625

Type: Neutral
Formula: C₂₀H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c([nH]c1)cccc2)c1[nH]nc(-c2ccccc2)c1C

InChI:

InChI=1/C20H17N5O/c1-13-18(14-7-3-2-4-8-14)23-24-19(13)20(26)25-22-12-15-11-21-17-10-6-5-9-16(15)17/h2-12,21H,1H3,(H,23,24)(H,25,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5313 kcal/mol

Physical Properties
Molecular Weight: 343.39 g/mol	logS: -4.97266	SlogP: 3.63032	Reactive groups: 0

Topological Properties
Globularity: 0.00740474	Sterimol/B1: 2.58854	Sterimol/B2: 2.85523	Sterimol/B3: 3.21066
Sterimol/B4: 6.38119	Sterimol/L: 20.1649

Surface and Volume Properties
Accessible surface: 613.995	Positive charged surface: 339.717	Negative charged surface: 268.713	Volume: 330.625
Hydrophobic surface: 439.411	Hydrophilic surface: 174.584

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