MMsINC Database Search


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MMsINC code: MMs00891063

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1ccccc1C1n2ncnc2NC(C1)c1cccnc1

InChI:

InChI=1/C17H17N5O/c1-23-16-7-3-2-6-13(16)15-9-14(12-5-4-8-18-10-12)21-17-19-11-20-22(15)17/h2-8,10-11,14-15H,9H2,1H3,(H,19,20,21)/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2155 kcal/mol

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

Topological Properties
Globularity: 0.189895	Sterimol/B1: 2.32313	Sterimol/B2: 2.49922	Sterimol/B3: 6.59446
Sterimol/B4: 8.35309	Sterimol/L: 14.1856

Surface and Volume Properties
Accessible surface: 544.404	Positive charged surface: 397.28	Negative charged surface: 147.124	Volume: 294.5
Hydrophobic surface: 426.856	Hydrophilic surface: 117.548

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.