MMsINC Database Search


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MMsINC code: MMs02707105

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O(Cc1ccccc1)c1cc(ccc1)\C=N\n1nnnc1N

InChI:

InChI=1/C15H14N6O/c16-15-18-19-20-21(15)17-10-13-7-4-8-14(9-13)22-11-12-5-2-1-3-6-12/h1-10H,11H2,(H2,16,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.928 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -3.37751	SlogP: 1.9829	Reactive groups: 0

Topological Properties
Globularity: 0.0320109	Sterimol/B1: 3.45879	Sterimol/B2: 3.61715	Sterimol/B3: 3.61868
Sterimol/B4: 6.15984	Sterimol/L: 18.4241

Surface and Volume Properties
Accessible surface: 558.335	Positive charged surface: 296.291	Negative charged surface: 228.038	Volume: 274
Hydrophobic surface: 395.842	Hydrophilic surface: 162.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.