MMsINC Database Search


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

MMsINC code: MMs00237397

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O(C)c1ccc(-n2ncc3c2N=CN(Cc2cccnc2)C3=O)cc1

InChI:

InChI=1/C18H15N5O2/c1-25-15-6-4-14(5-7-15)23-17-16(10-21-23)18(24)22(12-20-17)11-13-3-2-8-19-9-13/h2-10,12H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1917 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -3.00705	SlogP: 2.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0740989	Sterimol/B1: 2.77019	Sterimol/B2: 3.58544	Sterimol/B3: 4.34305
Sterimol/B4: 7.57789	Sterimol/L: 17.0707

Surface and Volume Properties
Accessible surface: 573.333	Positive charged surface: 393.321	Negative charged surface: 180.012	Volume: 310.25
Hydrophobic surface: 471.481	Hydrophilic surface: 101.852

Pharmacophoric Properties
Hydrogen bond donors: 0	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.