MMsINC Database Search


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MMsINC code: MMs00595046

Type: Neutral
Formula: C₁₉H₁₅N₃

SMILES:

n1n(c(cc1C)-c1ccccc1)-c1c2ncccc2ccc1

InChI:

InChI=1/C19H15N3/c1-14-13-18(15-7-3-2-4-8-15)22(21-14)17-11-5-9-16-10-6-12-20-19(16)17/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.11 kcal/mol

Physical Properties
Molecular Weight: 285.35 g/mol	logS: -4.8359	SlogP: 4.39592	Reactive groups: 0

Topological Properties
Globularity: 0.137711	Sterimol/B1: 1.97078	Sterimol/B2: 3.60142	Sterimol/B3: 3.93801
Sterimol/B4: 10.0098	Sterimol/L: 13.3044

Surface and Volume Properties
Accessible surface: 529.869	Positive charged surface: 308.913	Negative charged surface: 216.257	Volume: 286.125
Hydrophobic surface: 503.714	Hydrophilic surface: 26.155

Pharmacophoric Properties
Hydrogen bond donors: 0	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.