MMsINC Database Search


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MMsINC code: MMs02192777

Type: Neutral
Formula: C₁₇H₁₃N₅O₂

SMILES:

O=C(Nc1nc(NC(=O)c2cccnc2)ccc1)c1cccnc1

InChI:

InChI=1/C17H13N5O2/c23-16(12-4-2-8-18-10-12)21-14-6-1-7-15(20-14)22-17(24)13-5-3-9-19-11-13/h1-11H,(H2,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3248 kcal/mol

Physical Properties
Molecular Weight: 319.324 g/mol	logS: -2.17296	SlogP: 2.3762	Reactive groups: 0

Topological Properties
Globularity: 0.00217228	Sterimol/B1: 2.19453	Sterimol/B2: 2.33592	Sterimol/B3: 2.56475
Sterimol/B4: 9.5675	Sterimol/L: 16.7119

Surface and Volume Properties
Accessible surface: 555.343	Positive charged surface: 372.457	Negative charged surface: 182.886	Volume: 292.625
Hydrophobic surface: 439.339	Hydrophilic surface: 116.004

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.