MMsINC Database Search


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MMsINC code: MMs00384319

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O(CC)c1cc2c(nc(nc2C)NC=2NC(O)=C(C)C(=O)N=2)cc1

InChI:

InChI=1/C16H17N5O3/c1-4-24-10-5-6-12-11(7-10)9(3)17-15(18-12)21-16-19-13(22)8(2)14(23)20-16/h5-7H,4H2,1-3H3,(H3,17,18,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.9599 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -4.35418	SlogP: 2.02412	Reactive groups: 0

Topological Properties
Globularity: 0.00816972	Sterimol/B1: 2.37471	Sterimol/B2: 2.51466	Sterimol/B3: 3.15495
Sterimol/B4: 7.91037	Sterimol/L: 17.3624

Surface and Volume Properties
Accessible surface: 571.604	Positive charged surface: 380.34	Negative charged surface: 185.856	Volume: 299.25
Hydrophobic surface: 366.297	Hydrophilic surface: 205.307

Pharmacophoric Properties
Hydrogen bond donors: 4	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.