MMsINC Database Search


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MMsINC code: MMs02678565

Type: Neutral
Formula: C₁₇H₁₁N₅O

SMILES:

O=C(Nc1cc2nccnc2cc1)c1cc2nccnc2cc1

InChI:

InChI=1/C17H11N5O/c23-17(11-1-3-13-15(9-11)20-7-5-18-13)22-12-2-4-14-16(10-12)21-8-6-19-14/h1-10H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.083 kcal/mol

Physical Properties
Molecular Weight: 301.309 g/mol	logS: -1.95327	SlogP: 2.8253	Reactive groups: 0

Topological Properties
Globularity: 0.0114673	Sterimol/B1: 2.31308	Sterimol/B2: 2.91619	Sterimol/B3: 3.15193
Sterimol/B4: 5.42116	Sterimol/L: 18.4962

Surface and Volume Properties
Accessible surface: 520.529	Positive charged surface: 352.331	Negative charged surface: 168.198	Volume: 272.875
Hydrophobic surface: 398.738	Hydrophilic surface: 121.791

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.