MMsINC Database Search


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MMsINC code: MMs02107032

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1ccnc(NCc2ccc(cc2)C)c1C#N

InChI:

InChI=1/C15H15N3O/c1-11-3-5-12(6-4-11)10-18-15-13(9-16)14(19-2)7-8-17-15/h3-8H,10H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8337 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -2.87759	SlogP: 3.1488	Reactive groups: 0

Topological Properties
Globularity: 0.0490015	Sterimol/B1: 3.61787	Sterimol/B2: 3.61809	Sterimol/B3: 4.29579
Sterimol/B4: 5.19071	Sterimol/L: 16.5733

Surface and Volume Properties
Accessible surface: 522.086	Positive charged surface: 350.98	Negative charged surface: 171.106	Volume: 256.75
Hydrophobic surface: 418.281	Hydrophilic surface: 103.805

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.