MMsINC Database Search


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MMsINC code: MMs00593334

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=N/NC(=O)c1[nH]nc(c1)C(C)(C)C

InChI:

InChI=1/C16H17N5O2/c1-16(2,3)12-8-11(18-19-12)14(22)21-20-13-9-6-4-5-7-10(9)17-15(13)23/h4-8H,1-3H3,(H,18,19)(H,21,22)(H,17,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.81 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.69554	SlogP: 1.7934	Reactive groups: 0

Topological Properties
Globularity: 0.0264353	Sterimol/B1: 2.32909	Sterimol/B2: 4.89447	Sterimol/B3: 4.93708
Sterimol/B4: 5.04976	Sterimol/L: 16.4626

Surface and Volume Properties
Accessible surface: 556.141	Positive charged surface: 317.194	Negative charged surface: 238.947	Volume: 289.875
Hydrophobic surface: 304.883	Hydrophilic surface: 251.258

Pharmacophoric Properties
Hydrogen bond donors: 4	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.