MMsINC Database Search


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

MMsINC code: MMs01272327

Type: Neutral
Formula: C₁₆H₁₅N₅O₂

SMILES:

O(C)c1ccc(cc1)CN1c2nc(N)c(C#N)c(N)c2CC1=O

InChI:

InChI=1/C16H15N5O2/c1-23-10-4-2-9(3-5-10)8-21-13(22)6-11-14(18)12(7-17)15(19)20-16(11)21/h2-5H,6,8H2,1H3,(H4,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1131 kcal/mol

Physical Properties
Molecular Weight: 309.329 g/mol	logS: -2.6402	SlogP: 1.48195	Reactive groups: 0

Topological Properties
Globularity: 0.123344	Sterimol/B1: 2.31419	Sterimol/B2: 3.12571	Sterimol/B3: 5.24644
Sterimol/B4: 7.22603	Sterimol/L: 14.853

Surface and Volume Properties
Accessible surface: 538.763	Positive charged surface: 367.254	Negative charged surface: 171.509	Volume: 285.25
Hydrophobic surface: 292.365	Hydrophilic surface: 246.398

Pharmacophoric Properties
Hydrogen bond donors: 2	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.