MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03961866

Type: Neutral
Formula: C₁₄H₁₃N₅O₃

SMILES:

O=C1N(C)C(=O)N=C2Nc3cc(NC(=O)CC)ccc3N=C12

InChI:

InChI=1/C14H13N5O3/c1-3-10(20)15-7-4-5-8-9(6-7)17-12-11(16-8)13(21)19(2)14(22)18-12/h4-6H,3H2,1-2H3,(H,15,20)(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3492 kcal/mol

Physical Properties
Molecular Weight: 299.29 g/mol	logS: -3.35613	SlogP: 1.5236	Reactive groups: 0

Topological Properties
Globularity: 0.0131648	Sterimol/B1: 2.55682	Sterimol/B2: 2.78008	Sterimol/B3: 3.15572
Sterimol/B4: 6.61953	Sterimol/L: 16.9784

Surface and Volume Properties
Accessible surface: 521.495	Positive charged surface: 345.754	Negative charged surface: 175.742	Volume: 259.875
Hydrophobic surface: 299.659	Hydrophilic surface: 221.836

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.