MMsINC Database Search


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MMsINC code: MMs01551667

Type: Neutral
Formula: C₁₇H₁₃N₅O

SMILES:

O\N=C\1/C(=Nc2n(ncn2)C/1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H13N5O/c23-21-15-14(12-7-3-1-4-8-12)20-17-18-11-19-22(17)16(15)13-9-5-2-6-10-13/h1-11,16,23H/b21-15-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.008 kcal/mol

Physical Properties
Molecular Weight: 303.325 g/mol	logS: -4.76598	SlogP: 2.9276	Reactive groups: 0

Topological Properties
Globularity: 0.274886	Sterimol/B1: 2.21492	Sterimol/B2: 2.85228	Sterimol/B3: 6.92862
Sterimol/B4: 8.49922	Sterimol/L: 12.9661

Surface and Volume Properties
Accessible surface: 523.465	Positive charged surface: 296.717	Negative charged surface: 226.748	Volume: 280.5
Hydrophobic surface: 366.724	Hydrophilic surface: 156.741

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.