MMsINC Database Search


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MMsINC code: MMs01943569

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O=C(C)c1cnn(c1C)-c1ncnc(Nc2ccc(cc2)C)c1

InChI:

InChI=1/C17H17N5O/c1-11-4-6-14(7-5-11)21-16-8-17(19-10-18-16)22-12(2)15(9-20-22)13(3)23/h4-10H,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3169 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -3.78407	SlogP: 3.22534	Reactive groups: 0

Topological Properties
Globularity: 0.0119562	Sterimol/B1: 2.55626	Sterimol/B2: 3.082	Sterimol/B3: 3.53909
Sterimol/B4: 4.7686	Sterimol/L: 19.0054

Surface and Volume Properties
Accessible surface: 564.494	Positive charged surface: 362.428	Negative charged surface: 202.066	Volume: 299.375
Hydrophobic surface: 440.016	Hydrophilic surface: 124.478

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.