MMsINC Database Search


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

MMsINC code: MMs01004645

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O=C1N(CC=C)C(=O)Nc2nc3cc(NC(=O)C)c(cc3nc12)C

InChI:

InChI=1/C16H15N5O3/c1-4-5-21-15(23)13-14(20-16(21)24)19-12-7-10(17-9(3)22)8(2)6-11(12)18-13/h4,6-7H,1,5H2,2-3H3,(H,17,22)(H,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5959 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -2.46144	SlogP: 2.07032	Reactive groups: 0

Topological Properties
Globularity: 0.0245077	Sterimol/B1: 2.35199	Sterimol/B2: 2.73985	Sterimol/B3: 3.5193
Sterimol/B4: 6.83788	Sterimol/L: 17.5654

Surface and Volume Properties
Accessible surface: 556.199	Positive charged surface: 332.801	Negative charged surface: 223.398	Volume: 290.375
Hydrophobic surface: 301.921	Hydrophilic surface: 254.278

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.