MMsINC Database Search


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MMsINC code: MMs03077397

Type: Neutral
Formula: C₁₃H₁₅N₅O₃

SMILES:

OC1C(O)C(n2c3ncnc(N)c3nc2)C=C1C(O)C=C

InChI:

InChI=1/C13H15N5O3/c1-2-8(19)6-3-7(11(21)10(6)20)18-5-17-9-12(14)15-4-16-13(9)18/h2-5,7-8,10-11,19-21H,1H2,(H2,14,15,16)/t7-,8-,10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5245 kcal/mol

Physical Properties
Molecular Weight: 289.295 g/mol	logS: -1.95095	SlogP: -0.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0888454	Sterimol/B1: 3.32215	Sterimol/B2: 3.32944	Sterimol/B3: 3.82809
Sterimol/B4: 4.89499	Sterimol/L: 15.5106

Surface and Volume Properties
Accessible surface: 490.421	Positive charged surface: 343.209	Negative charged surface: 147.212	Volume: 258.25
Hydrophobic surface: 176.079	Hydrophilic surface: 314.342

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.