MMsINC Database Search


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MMsINC code: MMs03109468

Type: Neutral
Formula: C₁₇H₁₇N₅O

SMILES:

O(C)c1cc(ccc1)-c1ncnc(NCc2ncc(nc2)C)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5319 kcal/mol

Physical Properties
Molecular Weight: 307.357 g/mol	logS: -2.55895	SlogP: 3.12912	Reactive groups: 0

Topological Properties
Globularity: 0.0200021	Sterimol/B1: 3.58637	Sterimol/B2: 3.59169	Sterimol/B3: 3.71331
Sterimol/B4: 6.75318	Sterimol/L: 19.8796

Surface and Volume Properties
Accessible surface: 576.171	Positive charged surface: 423.553	Negative charged surface: 147.67	Volume: 299.875
Hydrophobic surface: 445.781	Hydrophilic surface: 130.39

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.