MMsINC Database Search


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MMsINC code: MMs00618522

Type: Neutral
Formula: C₁₅H₁₇N₅O

SMILES:

O=C(Nc1ccccc1)Nc1nc(nc2c1CCCC2)N

InChI:

InChI=1/C15H17N5O/c16-14-18-12-9-5-4-8-11(12)13(19-14)20-15(21)17-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.04021 kcal/mol

Physical Properties
Molecular Weight: 283.335 g/mol	logS: -3.8776	SlogP: 2.58154	Reactive groups: 0

Topological Properties
Globularity: 0.0260461	Sterimol/B1: 2.94414	Sterimol/B2: 2.99804	Sterimol/B3: 4.57548
Sterimol/B4: 5.57996	Sterimol/L: 16.2949

Surface and Volume Properties
Accessible surface: 523.894	Positive charged surface: 368.537	Negative charged surface: 155.357	Volume: 270.125
Hydrophobic surface: 365.639	Hydrophilic surface: 158.255

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