MMsINC Database Search


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MMsINC code: MMs02609915

Type: Neutral
Formula: C₁₆H₁₁N₅O

SMILES:

o1c2c(nc1-c1cnc(nc1-c1ccncc1)N)cccc2

InChI:

InChI=1/C16H11N5O/c17-16-19-9-11(14(21-16)10-5-7-18-8-6-10)15-20-12-3-1-2-4-13(12)22-15/h1-9H,(H2,17,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9298 kcal/mol

Physical Properties
Molecular Weight: 289.298 g/mol	logS: -5.06307	SlogP: 2.929	Reactive groups: 0

Topological Properties
Globularity: 0.0421293	Sterimol/B1: 2.81053	Sterimol/B2: 3.39775	Sterimol/B3: 3.60117
Sterimol/B4: 7.04776	Sterimol/L: 14.4307

Surface and Volume Properties
Accessible surface: 497.99	Positive charged surface: 337.995	Negative charged surface: 158.236	Volume: 263.125
Hydrophobic surface: 341.823	Hydrophilic surface: 156.167

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.