MMsINC Database Search


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MMsINC code: MMs00631084

Type: Neutral
Formula: C₁₈H₁₇N₇O

SMILES:

O(Cc1nc([nH]n1)Nc1nc(cc(n1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C18H17N7O/c1-11-9-12(2)21-17(20-11)23-18-22-15(24-25-18)10-26-14-7-3-5-13-6-4-8-19-16(13)14/h3-9H,10H2,1-2H3,(H2,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2333 kcal/mol

Physical Properties
Molecular Weight: 347.382 g/mol	logS: -4.57546	SlogP: 3.34874	Reactive groups: 0

Topological Properties
Globularity: 0.0620144	Sterimol/B1: 1.969	Sterimol/B2: 4.27644	Sterimol/B3: 5.45032
Sterimol/B4: 6.95318	Sterimol/L: 19.3598

Surface and Volume Properties
Accessible surface: 623.039	Positive charged surface: 404.358	Negative charged surface: 213.851	Volume: 324.125
Hydrophobic surface: 467.624	Hydrophilic surface: 155.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.