MMsINC Database Search


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MMsINC code: MMs02222245

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

Oc1ccccc1-c1nc(nc(c1)C)N

InChI:

InChI=1/C11H11N3O/c1-7-6-9(14-11(12)13-7)8-4-2-3-5-10(8)15/h2-6,15H,1H3,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7673 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.95698	SlogP: 1.73982	Reactive groups: 0

Topological Properties
Globularity: 0.0109824	Sterimol/B1: 2.21305	Sterimol/B2: 2.34657	Sterimol/B3: 2.5203
Sterimol/B4: 6.78283	Sterimol/L: 12.3672

Surface and Volume Properties
Accessible surface: 408.469	Positive charged surface: 258.234	Negative charged surface: 144.643	Volume: 192.125
Hydrophobic surface: 270.449	Hydrophilic surface: 138.02

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.