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MMsINC code: MMs02095518

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(N(C)C)c1[nH]cc(c1)-c1nc(ncc1-c1ccccc1)N

InChI:

InChI=1/C17H17N5O/c1-22(2)16(23)14-8-12(9-19-14)15-13(10-20-17(18)21-15)11-6-4-3-5-7-11/h3-10,19H,1-2H3,(H2,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2418 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -4.0682	SlogP: 2.4227	Reactive groups: 0

Topological Properties
Globularity: 0.0503316	Sterimol/B1: 3.14322	Sterimol/B2: 3.18949	Sterimol/B3: 5.30002
Sterimol/B4: 7.25811	Sterimol/L: 14.1604

Surface and Volume Properties
Accessible surface: 542.375	Positive charged surface: 382.819	Negative charged surface: 155.918	Volume: 295.125
Hydrophobic surface: 369.012	Hydrophilic surface: 173.363

Pharmacophoric Properties
Hydrogen bond donors: 2	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.