MMsINC Database Search


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MMsINC code: MMs00855203

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O(C)c1ccccc1Nc1ncnc2n(ncc12)-c1ccccc1

InChI:

InChI=1/C18H15N5O/c1-24-16-10-6-5-9-15(16)22-17-14-11-21-23(18(14)20-12-19-17)13-7-3-2-4-8-13/h2-12H,1H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.462 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -5.03479	SlogP: 3.5677	Reactive groups: 0

Topological Properties
Globularity: 0.022952	Sterimol/B1: 2.37844	Sterimol/B2: 2.53516	Sterimol/B3: 3.55864
Sterimol/B4: 7.09186	Sterimol/L: 17.2698

Surface and Volume Properties
Accessible surface: 560.889	Positive charged surface: 376.338	Negative charged surface: 179.424	Volume: 301.75
Hydrophobic surface: 485.767	Hydrophilic surface: 75.122

Pharmacophoric Properties
Hydrogen bond donors: 1	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.