MMsINC Database Search


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MMsINC code: MMs01646566

Type: Neutral
Formula: C₁₆H₁₉N₇O₂

SMILES:

O=C1N(N)C(=NN=C1C(C)(C)C)NNC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H19N7O2/c1-16(2,3)12-14(25)23(17)15(21-19-12)22-20-13(24)10-8-18-11-7-5-4-6-9(10)11/h4-8,18H,17H2,1-3H3,(H,20,24)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.307 kcal/mol

Physical Properties
Molecular Weight: 341.375 g/mol	logS: -3.70818	SlogP: 0.8763	Reactive groups: 0

Topological Properties
Globularity: 0.0201205	Sterimol/B1: 2.30058	Sterimol/B2: 3.56947	Sterimol/B3: 3.67536
Sterimol/B4: 7.25739	Sterimol/L: 18.6691

Surface and Volume Properties
Accessible surface: 588.107	Positive charged surface: 340.188	Negative charged surface: 241.952	Volume: 313.25
Hydrophobic surface: 313.813	Hydrophilic surface: 274.294

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.