MMsINC Database Search


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MMsINC code: MMs02828415

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O(C)c1ccc(-n2c3ncnc(NC(C(O)=O)(C)C)c3nc2)cc1

InChI:

InChI=1/C16H17N5O3/c1-16(2,15(22)23)20-13-12-14(18-8-17-13)21(9-19-12)10-4-6-11(24-3)7-5-10/h4-9H,1-3H3,(H,22,23)(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.56 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -3.99817	SlogP: 2.0992	Reactive groups: 0

Topological Properties
Globularity: 0.0420318	Sterimol/B1: 2.51083	Sterimol/B2: 3.04167	Sterimol/B3: 4.57364
Sterimol/B4: 5.88905	Sterimol/L: 18.3537

Surface and Volume Properties
Accessible surface: 564.527	Positive charged surface: 396.22	Negative charged surface: 168.306	Volume: 300.5
Hydrophobic surface: 363.41	Hydrophilic surface: 201.117

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02828416
PUBCHEM-ZINC01858678