MMsINC Database Search


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MMsINC code: MMs00277510

Type: Neutral
Formula: C₁₅H₁₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)Nc1nc(ccc1)C)C

InChI:

InChI=1/C15H16N6O3/c1-9-5-4-6-10(17-9)18-11(22)7-21-8-16-13-12(21)14(23)20(3)15(24)19(13)2/h4-6,8H,7H2,1-3H3,(H,17,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95439 kcal/mol

Physical Properties
Molecular Weight: 328.332 g/mol	logS: -2.05127	SlogP: 1.13342	Reactive groups: 0

Topological Properties
Globularity: 0.160604	Sterimol/B1: 2.34812	Sterimol/B2: 2.48061	Sterimol/B3: 6.29419
Sterimol/B4: 7.05896	Sterimol/L: 15.7559

Surface and Volume Properties
Accessible surface: 567.827	Positive charged surface: 418.705	Negative charged surface: 149.122	Volume: 294.25
Hydrophobic surface: 431.027	Hydrophilic surface: 136.8

Pharmacophoric Properties
Hydrogen bond donors: 1	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.