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MMsINC code: MMs00120454

Type: Neutral
Formula: C₁₆H₁₅N₅O

SMILES:

O=C(N\N=C\c1ccccc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C16H15N5O/c1-21-9-5-8-15(21)13-10-14(19-18-13)16(22)20-17-11-12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19)(H,20,22)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5148 kcal/mol

Physical Properties
Molecular Weight: 293.33 g/mol	logS: -2.82832	SlogP: 2.5383	Reactive groups: 0

Topological Properties
Globularity: 0.00182198	Sterimol/B1: 2.10424	Sterimol/B2: 2.21668	Sterimol/B3: 2.48627
Sterimol/B4: 6.03157	Sterimol/L: 19.4539

Surface and Volume Properties
Accessible surface: 563.059	Positive charged surface: 326.623	Negative charged surface: 236.436	Volume: 283.375
Hydrophobic surface: 399.601	Hydrophilic surface: 163.458

Pharmacophoric Properties
Hydrogen bond donors: 3	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.