MMsINC Database Search


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MMsINC code: MMs01942709

Type: Neutral
Formula: C₁₇H₁₇N₅O₂

SMILES:

O(C)c1ccc(Nc2ncnc(-n3ncc(C(=O)C)c3C)c2)cc1

InChI:

InChI=1/C17H17N5O2/c1-11-15(12(2)23)9-20-22(11)17-8-16(18-10-19-17)21-13-4-6-14(24-3)7-5-13/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)=91.6125 kcal/mol

Physical Properties
Molecular Weight: 323.356 g/mol	logS: -3.36053	SlogP: 2.92552	Reactive groups: 0

Topological Properties
Globularity: 0.0214294	Sterimol/B1: 2.30642	Sterimol/B2: 2.56419	Sterimol/B3: 3.90128
Sterimol/B4: 6.17034	Sterimol/L: 19.6996

Surface and Volume Properties
Accessible surface: 580.935	Positive charged surface: 397.129	Negative charged surface: 183.806	Volume: 305
Hydrophobic surface: 446.921	Hydrophilic surface: 134.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.