MMsINC Database Search


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MMsINC code: MMs00786785

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1n[nH]c(c1)C)CCC

InChI:

InChI=1/C16H17N5O2/c1-3-8-21-13-7-5-4-6-11(13)14(16(21)23)19-20-15(22)12-9-10(2)17-18-12/h4-7,9H,3,8H2,1-2H3,(H,17,18)(H,20,22)/b19-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8412 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.51322	SlogP: 1.60882	Reactive groups: 0

Topological Properties
Globularity: 0.0160692	Sterimol/B1: 2.16684	Sterimol/B2: 2.43646	Sterimol/B3: 3.16498
Sterimol/B4: 9.6315	Sterimol/L: 16.7191

Surface and Volume Properties
Accessible surface: 575.682	Positive charged surface: 351.29	Negative charged surface: 224.392	Volume: 292.75
Hydrophobic surface: 388.675	Hydrophilic surface: 187.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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.