MMsINC Database Search


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MMsINC code: MMs00109116

Type: Neutral
Formula: C₁₃H₁₃N₇O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1ncccn1)C

InChI:

InChI=1/C13H13N7O3/c1-18-10-9(11(22)19(2)13(18)23)20(7-16-10)6-8(21)17-12-14-4-3-5-15-12/h3-5,7H,6H2,1-2H3,(H,14,15,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.903 kcal/mol

Physical Properties
Molecular Weight: 315.293 g/mol	logS: -2.18936	SlogP: 0.22	Reactive groups: 0

Topological Properties
Globularity: 0.115981	Sterimol/B1: 2.94337	Sterimol/B2: 4.04822	Sterimol/B3: 5.2636
Sterimol/B4: 5.96005	Sterimol/L: 15.7313

Surface and Volume Properties
Accessible surface: 532.64	Positive charged surface: 423.729	Negative charged surface: 108.911	Volume: 272.125
Hydrophobic surface: 368.341	Hydrophilic surface: 164.299

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.