MMsINC Database Search


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MMsINC code: MMs02614441

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(CCNc1nc(nc(c1)-c1cccnc1)-c1cccnc1)C

InChI:

InChI=1/C17H17N5O/c1-23-9-8-20-16-10-15(13-4-2-6-18-11-13)21-17(22-16)14-5-3-7-19-12-14/h2-7,10-12H,8-9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.221 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.10266	SlogP: 2.6589	Reactive groups: 0

Topological Properties
Globularity: 0.0183695	Sterimol/B1: 2.41902	Sterimol/B2: 3.52852	Sterimol/B3: 6.62604
Sterimol/B4: 7.99719	Sterimol/L: 14.793

Surface and Volume Properties
Accessible surface: 579.424	Positive charged surface: 438.463	Negative charged surface: 130.716	Volume: 302.125
Hydrophobic surface: 481.852	Hydrophilic surface: 97.572

Pharmacophoric Properties
Hydrogen bond donors: 1	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.