MMsINC Database Search


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MMsINC code: MMs01604458

Type: Neutral
Formula: C₁₅H₁₁N₅O

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1n[nH]c2c1cccc2

InChI:

InChI=1/C15H11N5O/c21-14(13-9-5-1-2-6-10(9)19-20-13)18-15-16-11-7-3-4-8-12(11)17-15/h1-8H,(H,19,20)(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9207 kcal/mol

Physical Properties
Molecular Weight: 277.287 g/mol	logS: -4.81195	SlogP: 2.6915	Reactive groups: 0

Topological Properties
Globularity: 6.85497e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09937	Sterimol/B3: 2.54644
Sterimol/B4: 6.115	Sterimol/L: 17.0361

Surface and Volume Properties
Accessible surface: 495.707	Positive charged surface: 273.182	Negative charged surface: 216.681	Volume: 253.5
Hydrophobic surface: 339.203	Hydrophilic surface: 156.504

Pharmacophoric Properties
Hydrogen bond donors: 5	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.