MMsINC Database Search


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MMsINC code: MMs00586441

Type: Neutral
Formula: C₂₀H₁₅N₃O₂

SMILES:

o1c2cccnc2nc1-c1cc(NC(=O)c2ccccc2C)ccc1

InChI:

InChI=1/C20H15N3O2/c1-13-6-2-3-9-16(13)19(24)22-15-8-4-7-14(12-15)20-23-18-17(25-20)10-5-11-21-18/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.42 kcal/mol

Physical Properties
Molecular Weight: 329.359 g/mol	logS: -7.59594	SlogP: 4.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0134351	Sterimol/B1: 2.55598	Sterimol/B2: 2.63456	Sterimol/B3: 3.41857
Sterimol/B4: 8.80151	Sterimol/L: 18.079

Surface and Volume Properties
Accessible surface: 584.806	Positive charged surface: 344.921	Negative charged surface: 239.885	Volume: 310.125
Hydrophobic surface: 496.562	Hydrophilic surface: 88.244

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.