MMsINC Database Search


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

MMsINC code: MMs01017067

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(Nc1cc(ccc1)C#N)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H17N5O/c18-12-13-3-1-4-15(11-13)21-16(23)14-5-9-22(10-6-14)17-19-7-2-8-20-17/h1-4,7-8,11,14H,5-6,9-10H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3162 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.47311	SlogP: 2.20338	Reactive groups: 0

Topological Properties
Globularity: 0.05736	Sterimol/B1: 2.65911	Sterimol/B2: 3.00433	Sterimol/B3: 4.24446
Sterimol/B4: 6.17995	Sterimol/L: 18.2061

Surface and Volume Properties
Accessible surface: 555.647	Positive charged surface: 389.322	Negative charged surface: 166.325	Volume: 296
Hydrophobic surface: 413.351	Hydrophilic surface: 142.296

Pharmacophoric Properties
Hydrogen bond donors: 1	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.