MMsINC Database Search


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MMsINC code: MMs02794734

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc(c2)-c2ccccc2)cc1)C

InChI:

InChI=1/C18H15N3O2/c1-23-18(22)14-7-9-15(10-8-14)21-17-11-16(19-12-20-17)13-5-3-2-4-6-13/h2-12H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.587 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.99623	SlogP: 3.6738	Reactive groups: 0

Topological Properties
Globularity: 0.0123046	Sterimol/B1: 2.29917	Sterimol/B2: 3.11304	Sterimol/B3: 3.16312
Sterimol/B4: 5.57017	Sterimol/L: 19.3308

Surface and Volume Properties
Accessible surface: 569.607	Positive charged surface: 362.947	Negative charged surface: 200.972	Volume: 292.875
Hydrophobic surface: 456.342	Hydrophilic surface: 113.265

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.