MMsINC Database Search


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MMsINC code: MMs00077752

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)CCC)ccc1

InChI:

InChI=1/C16H15N3O2/c1-2-5-14(20)18-12-7-3-6-11(10-12)16-19-15-13(21-16)8-4-9-17-15/h3-4,6-10H,2,5H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7205 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -6.07847	SlogP: 3.6284	Reactive groups: 0

Topological Properties
Globularity: 0.0136106	Sterimol/B1: 2.87128	Sterimol/B2: 2.89099	Sterimol/B3: 3.05988
Sterimol/B4: 8.53688	Sterimol/L: 16.6565

Surface and Volume Properties
Accessible surface: 541.653	Positive charged surface: 359.847	Negative charged surface: 181.806	Volume: 267.75
Hydrophobic surface: 414.023	Hydrophilic surface: 127.63

Pharmacophoric Properties
Hydrogen bond donors: 1	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.