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MMsINC code: MMs01960447

Type: Neutral
Formula: C₁₅H₁₃N₅O₂

SMILES:

O=C1N(N=Nc2c1cccc2)C(C(=O)Nc1ncccc1)C

InChI:

InChI=1/C15H13N5O2/c1-10(14(21)17-13-8-4-5-9-16-13)20-15(22)11-6-2-3-7-12(11)18-19-20/h2-10H,1H3,(H,16,17,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7399 kcal/mol

Physical Properties
Molecular Weight: 295.302 g/mol	logS: -3.13148	SlogP: 2.5633	Reactive groups: 0

Topological Properties
Globularity: 0.0607239	Sterimol/B1: 2.20185	Sterimol/B2: 2.41121	Sterimol/B3: 4.85049
Sterimol/B4: 7.13262	Sterimol/L: 16.5039

Surface and Volume Properties
Accessible surface: 522.791	Positive charged surface: 298.042	Negative charged surface: 224.749	Volume: 269.875
Hydrophobic surface: 422.933	Hydrophilic surface: 99.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.