MMsINC Database Search


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MMsINC code: MMs03168646

Type: Neutral
Formula: C₁₁H₁₂N₆O₃

SMILES:

O1C(CO)C(O)CC1n1c2N=Nn3c(ncc3)-c2nc1

InChI:

InChI=1/C11H12N6O3/c18-4-7-6(19)3-8(20-7)16-5-13-9-10-12-1-2-17(10)15-14-11(9)16/h1-2,5-8,18-19H,3-4H2/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.944 kcal/mol

Physical Properties
Molecular Weight: 276.256 g/mol	logS: -1.64566	SlogP: 0.3432	Reactive groups: 0

Topological Properties
Globularity: 0.0447309	Sterimol/B1: 2.77356	Sterimol/B2: 3.14489	Sterimol/B3: 3.21868
Sterimol/B4: 4.91222	Sterimol/L: 15.294

Surface and Volume Properties
Accessible surface: 478.185	Positive charged surface: 313.398	Negative charged surface: 164.787	Volume: 235
Hydrophobic surface: 265.445	Hydrophilic surface: 212.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.