MMsINC Database Search


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MMsINC code: MMs00596439

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccc(cc1)C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C17H17N5O/c1-23-14-6-4-12(5-7-14)16-9-15(13-3-2-8-18-10-13)21-17-19-11-20-22(16)17/h2-8,10-11,15-16H,9H2,1H3,(H,19,20,21)/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.384 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.95424	SlogP: 3.019	Reactive groups: 0

Topological Properties
Globularity: 0.131659	Sterimol/B1: 3.6241	Sterimol/B2: 3.69776	Sterimol/B3: 4.01099
Sterimol/B4: 6.06893	Sterimol/L: 15.5697

Surface and Volume Properties
Accessible surface: 536.596	Positive charged surface: 386.323	Negative charged surface: 150.273	Volume: 292.125
Hydrophobic surface: 408.789	Hydrophilic surface: 127.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.