MMsINC Database Search


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MMsINC code: MMs03743732

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

Oc1[nH]c2c(cccc2)c1\C=N\CCc1ncccc1

InChI:

InChI=1/C16H15N3O/c20-16-14(13-6-1-2-7-15(13)19-16)11-17-10-8-12-5-3-4-9-18-12/h1-7,9,11,19-20H,8,10H2/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0933 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -2.44912	SlogP: 2.93007	Reactive groups: 0

Topological Properties
Globularity: 0.0359356	Sterimol/B1: 2.54001	Sterimol/B2: 3.17164	Sterimol/B3: 3.66334
Sterimol/B4: 6.83067	Sterimol/L: 17.3028

Surface and Volume Properties
Accessible surface: 531.348	Positive charged surface: 334.842	Negative charged surface: 190.663	Volume: 264.375
Hydrophobic surface: 439.412	Hydrophilic surface: 91.936

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.