MMsINC Database Search


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MMsINC code: MMs00239697

Type: Neutral
Formula: C₁₈H₁₅N₃O

SMILES:

O=C(Nc1ccccc1)c1cccnc1Nc1ccccc1

InChI:

InChI=1/C18H15N3O/c22-18(21-15-10-5-2-6-11-15)16-12-7-13-19-17(16)20-14-8-3-1-4-9-14/h1-13H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.486 kcal/mol

Physical Properties
Molecular Weight: 289.338 g/mol	logS: -4.02831	SlogP: 4.0775	Reactive groups: 0

Topological Properties
Globularity: 0.020862	Sterimol/B1: 2.70376	Sterimol/B2: 2.93363	Sterimol/B3: 3.36313
Sterimol/B4: 8.02966	Sterimol/L: 15.975

Surface and Volume Properties
Accessible surface: 537.482	Positive charged surface: 314.348	Negative charged surface: 223.133	Volume: 282.875
Hydrophobic surface: 492.356	Hydrophilic surface: 45.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.