MMsINC Database Search


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MMsINC code: MMs02626009

Type: Neutral
Formula: C₁₂H₁₅N₅O₄

SMILES:

O=C1N2C=C(NC2=Nc2n(cnc12)COC(CO)CO)C

InChI:

InChI=1/C12H15N5O4/c1-7-2-17-11(20)9-10(15-12(17)14-7)16(5-13-9)6-21-8(3-18)4-19/h2,5,8,18-19H,3-4,6H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.281 kcal/mol

Physical Properties
Molecular Weight: 293.283 g/mol	logS: -0.82647	SlogP: -0.6154	Reactive groups: 0

Topological Properties
Globularity: 0.0403987	Sterimol/B1: 2.36152	Sterimol/B2: 3.43713	Sterimol/B3: 3.97801
Sterimol/B4: 6.02846	Sterimol/L: 16.4344

Surface and Volume Properties
Accessible surface: 523.782	Positive charged surface: 382.257	Negative charged surface: 141.526	Volume: 253.75
Hydrophobic surface: 317.618	Hydrophilic surface: 206.164

Pharmacophoric Properties
Hydrogen bond donors: 3	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.