MMsINC Database Search


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MMsINC code: MMs00105682

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C1N2CCCNC2=Nc2c1cccc2

InChI:

InChI=1/C11H11N3O/c15-10-8-4-1-2-5-9(8)13-11-12-6-3-7-14(10)11/h1-2,4-5H,3,6-7H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0183926 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.27729	SlogP: 1.1232	Reactive groups: 0

Topological Properties
Globularity: 0.0284946	Sterimol/B1: 2.83786	Sterimol/B2: 2.92861	Sterimol/B3: 3.69062
Sterimol/B4: 4.6465	Sterimol/L: 12.0933

Surface and Volume Properties
Accessible surface: 389.859	Positive charged surface: 269.958	Negative charged surface: 119.901	Volume: 188.75
Hydrophobic surface: 294.124	Hydrophilic surface: 95.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.