MMsINC Database Search


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MMsINC code: MMs03809706

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2N=CN(O)C(=N)c2nc1

InChI:

InChI=1/C10H13N5O4/c11-9-8-10(13-4-15(9)18)14(3-12-8)7-1-5(17)6(2-16)19-7/h3-7,11,16-18H,1-2H2/b11-9-/t5-,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7521 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.02319	SlogP: -0.69073	Reactive groups: 0

Topological Properties
Globularity: 0.0604268	Sterimol/B1: 2.27276	Sterimol/B2: 2.6244	Sterimol/B3: 3.64271
Sterimol/B4: 5.76014	Sterimol/L: 14.1205

Surface and Volume Properties
Accessible surface: 460.534	Positive charged surface: 330.231	Negative charged surface: 130.303	Volume: 226.125
Hydrophobic surface: 186.617	Hydrophilic surface: 273.917

Pharmacophoric Properties
Hydrogen bond donors: 4	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.