MMsINC Database Search


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MMsINC code: MMs03415695

Type: Neutral
Formula: C₁₃H₁₅N₅O₃

SMILES:

O=C(NC(CCCN(N=O)C#N)C(=O)N)c1ccccc1

InChI:

InChI=1/C13H15N5O3/c14-9-18(17-21)8-4-7-11(12(15)19)16-13(20)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-8H2,(H2,15,19)(H,16,20)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3352 kcal/mol

Physical Properties
Molecular Weight: 289.295 g/mol	logS: -2.84673	SlogP: 0.514984	Reactive groups: 0

Topological Properties
Globularity: 0.100557	Sterimol/B1: 3.16742	Sterimol/B2: 3.86581	Sterimol/B3: 4.80491
Sterimol/B4: 7.62793	Sterimol/L: 13.9176

Surface and Volume Properties
Accessible surface: 537.904	Positive charged surface: 291.222	Negative charged surface: 246.681	Volume: 265.75
Hydrophobic surface: 340.262	Hydrophilic surface: 197.642

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.