MMsINC Database Search


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MMsINC code: MMs00571193

Type: Neutral
Formula: C₁₈H₁₅N₇O

SMILES:

o1nc(nc1C)-c1nc(nc(n1)N)N(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H15N7O/c1-12-20-16(24-26-12)15-21-17(19)23-18(22-15)25(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H2,19,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8587 kcal/mol

Physical Properties
Molecular Weight: 345.366 g/mol	logS: -7.16829	SlogP: 3.28202	Reactive groups: 0

Topological Properties
Globularity: 0.0922101	Sterimol/B1: 3.62702	Sterimol/B2: 3.63781	Sterimol/B3: 5.79666
Sterimol/B4: 7.14216	Sterimol/L: 16.622

Surface and Volume Properties
Accessible surface: 607.302	Positive charged surface: 362.996	Negative charged surface: 244.306	Volume: 319.5
Hydrophobic surface: 435.749	Hydrophilic surface: 171.553

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.