MMsINC Database Search


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MMsINC code: MMs00645504

Type: Neutral
Formula: C₁₆H₁₆N₆O₄

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ccccc1C(=O)N)C

InChI:

InChI=1/C16H16N6O4/c1-20-14-12(15(25)21(2)16(20)26)22(8-18-14)7-11(23)19-10-6-4-3-5-9(10)13(17)24/h3-6,8H,7H2,1-2H3,(H2,17,24)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2769 kcal/mol

Physical Properties
Molecular Weight: 356.342 g/mol	logS: -2.93688	SlogP: 0.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0896106	Sterimol/B1: 2.47456	Sterimol/B2: 4.12322	Sterimol/B3: 5.37206
Sterimol/B4: 5.6382	Sterimol/L: 16.3151

Surface and Volume Properties
Accessible surface: 572.836	Positive charged surface: 408.835	Negative charged surface: 164.001	Volume: 307.75
Hydrophobic surface: 369.528	Hydrophilic surface: 203.308

Pharmacophoric Properties
Hydrogen bond donors: 2	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.