MMsINC Database Search


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MMsINC code: MMs02658850

Type: Neutral
Formula: C₁₅H₁₄N₆O

SMILES:

O=C(CCc1ccccc1)c1nc2nc(nc(N)c2nc1)N

InChI:

InChI=1/C15H14N6O/c16-13-12-14(21-15(17)20-13)19-10(8-18-12)11(22)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,16,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5074 kcal/mol

Physical Properties
Molecular Weight: 294.318 g/mol	logS: -3.34788	SlogP: 1.39967	Reactive groups: 0

Topological Properties
Globularity: 0.0427862	Sterimol/B1: 3.61721	Sterimol/B2: 3.61772	Sterimol/B3: 3.87565
Sterimol/B4: 6.27338	Sterimol/L: 16.5342

Surface and Volume Properties
Accessible surface: 546.128	Positive charged surface: 366.86	Negative charged surface: 179.268	Volume: 270.375
Hydrophobic surface: 283.152	Hydrophilic surface: 262.976

Pharmacophoric Properties
Hydrogen bond donors: 2	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.