MMsINC Database Search


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

MMsINC code: MMs00831578

Type: Neutral
Formula: C₁₁H₁₁N₅O

SMILES:

O=C1Nc2n(nc(n2)N)C(C1)c1ccccc1

InChI:

InChI=1/C11H11N5O/c12-10-14-11-13-9(17)6-8(16(11)15-10)7-4-2-1-3-5-7/h1-5,8H,6H2,(H3,12,13,14,15,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9971 kcal/mol

Physical Properties
Molecular Weight: 229.243 g/mol	logS: -2.8025	SlogP: 0.8874	Reactive groups: 0

Topological Properties
Globularity: 0.252225	Sterimol/B1: 3.06829	Sterimol/B2: 3.14052	Sterimol/B3: 4.63496
Sterimol/B4: 6.35146	Sterimol/L: 11.7633

Surface and Volume Properties
Accessible surface: 421.647	Positive charged surface: 250.162	Negative charged surface: 171.485	Volume: 208.125
Hydrophobic surface: 220.708	Hydrophilic surface: 200.939

Pharmacophoric Properties
Hydrogen bond donors: 2	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.