MMsINC Database Search


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MMsINC code: MMs01240676

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C1N(c2c3c1cccc3ccc2)CNC(=O)c1ccncc1

InChI:

InChI=1/C18H13N3O2/c22-17(13-7-9-19-10-8-13)20-11-21-15-6-2-4-12-3-1-5-14(16(12)15)18(21)23/h1-10H,11H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8082 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -3.86909	SlogP: 2.5825	Reactive groups: 0

Topological Properties
Globularity: 0.115715	Sterimol/B1: 3.18823	Sterimol/B2: 3.99643	Sterimol/B3: 4.74312
Sterimol/B4: 6.75536	Sterimol/L: 15.9726

Surface and Volume Properties
Accessible surface: 537.25	Positive charged surface: 315.42	Negative charged surface: 211.01	Volume: 283.375
Hydrophobic surface: 431.335	Hydrophilic surface: 105.915

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.