MMsINC Database Search


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MMsINC code: MMs02115393

Type: Neutral
Formula: C₁₁H₁₁N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)NCC=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.80763 kcal/mol

Physical Properties
Molecular Weight: 201.229 g/mol	logS: -2.5289	SlogP: 1.1931	Reactive groups: 0

Topological Properties
Globularity: 0.020229	Sterimol/B1: 2.22637	Sterimol/B2: 3.18831	Sterimol/B3: 3.44799
Sterimol/B4: 5.5332	Sterimol/L: 14.2407

Surface and Volume Properties
Accessible surface: 420.383	Positive charged surface: 256.572	Negative charged surface: 163.811	Volume: 197.375
Hydrophobic surface: 254.889	Hydrophilic surface: 165.494

Pharmacophoric Properties
Hydrogen bond donors: 2	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.