MMsINC Database Search


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MMsINC code: MMs02676361

Type: Neutral
Formula: C₁₂H₁₃N₅O₃

SMILES:

O1C(CO)C(O)CC1n1c2N=Cn3c(ncc3)-c2nc1

InChI:

InChI=1/C12H13N5O3/c18-4-8-7(19)3-9(20-8)17-6-14-10-11-13-1-2-16(11)5-15-12(10)17/h1-2,5-9,18-19H,3-4H2/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0048 kcal/mol

Physical Properties
Molecular Weight: 275.268 g/mol	logS: -1.87268	SlogP: 0.0043	Reactive groups: 0

Topological Properties
Globularity: 0.074925	Sterimol/B1: 3.18697	Sterimol/B2: 3.22301	Sterimol/B3: 3.56689
Sterimol/B4: 4.32861	Sterimol/L: 15.2353

Surface and Volume Properties
Accessible surface: 486.291	Positive charged surface: 360.771	Negative charged surface: 125.521	Volume: 239.625
Hydrophobic surface: 268.997	Hydrophilic surface: 217.294

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.