MMsINC Database Search


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MMsINC code: MMs00354715

Type: Neutral
Formula: C₁₇H₁₅N₅O

SMILES:

Oc1ccccc1-c1nc(cc(n1)N\N=C/c1cccnc1)C

InChI:

InChI=1/C17H15N5O/c1-12-9-16(22-19-11-13-5-4-8-18-10-13)21-17(20-12)14-6-2-3-7-15(14)23/h2-11,23H,1H3,(H,20,21,22)/b19-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.089 kcal/mol

Physical Properties
Molecular Weight: 305.341 g/mol	logS: -3.59999	SlogP: 2.99862	Reactive groups: 0

Topological Properties
Globularity: 0.0223651	Sterimol/B1: 1.969	Sterimol/B2: 2.50145	Sterimol/B3: 3.28963
Sterimol/B4: 9.14745	Sterimol/L: 16.6559

Surface and Volume Properties
Accessible surface: 555.828	Positive charged surface: 376.437	Negative charged surface: 173.885	Volume: 293
Hydrophobic surface: 446.924	Hydrophilic surface: 108.904

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.