MMsINC Database Search


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

MMsINC code: MMs00140993

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

O1c2n[nH]c(c2C(C(C#N)=C1N)c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C17H15N5O/c1-2-12-15-14(10(7-18)16(19)23-17(15)22-21-12)11-8-20-13-6-4-3-5-9(11)13/h3-6,8,14,20H,2,19H2,1H3,(H,21,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7654 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.83981	SlogP: 2.67155	Reactive groups: 0

Topological Properties
Globularity: 0.259717	Sterimol/B1: 2.1385	Sterimol/B2: 3.49055	Sterimol/B3: 5.12827
Sterimol/B4: 8.43948	Sterimol/L: 12.8253

Surface and Volume Properties
Accessible surface: 513.934	Positive charged surface: 307.273	Negative charged surface: 205.072	Volume: 285.625
Hydrophobic surface: 260.388	Hydrophilic surface: 253.546

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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: no related molecules available.