MMsINC Database Search


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

MMsINC code: MMs00497189

Type: Neutral
Formula: C₁₆H₁₃N₅O

SMILES:

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

InChI:

InChI=1/C16H13N5O/c1-8-13-14(10(6-17)15(18)22-16(13)21-20-8)11-7-19-12-5-3-2-4-9(11)12/h2-5,7,14,19H,18H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7192 kcal/mol

Physical Properties
Molecular Weight: 291.314 g/mol	logS: -3.63804	SlogP: 2.4176	Reactive groups: 0

Topological Properties
Globularity: 0.21632	Sterimol/B1: 2.37275	Sterimol/B2: 3.40304	Sterimol/B3: 4.85331
Sterimol/B4: 8.31466	Sterimol/L: 12.9179

Surface and Volume Properties
Accessible surface: 491.258	Positive charged surface: 281.977	Negative charged surface: 208.711	Volume: 268.125
Hydrophobic surface: 252.022	Hydrophilic surface: 239.236

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.