MMsINC Database Search


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MMsINC code: MMs00614146

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

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

InChI:

InChI=1/C16H17N5O2/c1-9(2)21-13-7-5-4-6-11(13)14(16(21)23)19-20-15(22)12-8-10(3)17-18-12/h4-9H,1-3H3,(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)=84.706 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.63866	SlogP: 1.60722	Reactive groups: 0

Topological Properties
Globularity: 0.0292236	Sterimol/B1: 3.62324	Sterimol/B2: 3.62437	Sterimol/B3: 4.8681
Sterimol/B4: 6.08704	Sterimol/L: 16.8777

Surface and Volume Properties
Accessible surface: 566.501	Positive charged surface: 332.85	Negative charged surface: 233.651	Volume: 293.875
Hydrophobic surface: 386.715	Hydrophilic surface: 179.786

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.