MMsINC Database Search


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MMsINC code: MMs01244487

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(NNc1ncnc2c1cccc2)c1cccnc1

InChI:

InChI=1/C14H11N5O/c20-14(10-4-3-7-15-8-10)19-18-13-11-5-1-2-6-12(11)16-9-17-13/h1-9H,(H,19,20)(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7143 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.85482	SlogP: 1.7817	Reactive groups: 0

Topological Properties
Globularity: 2.79257e-07	Sterimol/B1: 2.09969	Sterimol/B2: 2.10036	Sterimol/B3: 2.53656
Sterimol/B4: 6.92404	Sterimol/L: 16.3075

Surface and Volume Properties
Accessible surface: 485.76	Positive charged surface: 301.209	Negative charged surface: 179.014	Volume: 244.75
Hydrophobic surface: 342.518	Hydrophilic surface: 143.242

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.