MMsINC Database Search


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MMsINC code: MMs02473235

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(N)C(O)C1n1c2NC=NC(=O)c2nc1

InChI:

InChI=1/C10H13N5O4/c11-5-4(1-16)19-10(7(5)17)15-3-14-6-8(15)12-2-13-9(6)18/h2-5,7,10,16-17H,1,11H2,(H,12,13,18)/t4-,5+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.209 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -0.50863	SlogP: -1.8495	Reactive groups: 0

Topological Properties
Globularity: 0.114891	Sterimol/B1: 2.6009	Sterimol/B2: 2.91856	Sterimol/B3: 4.32211
Sterimol/B4: 5.09857	Sterimol/L: 13.092

Surface and Volume Properties
Accessible surface: 435.837	Positive charged surface: 308.441	Negative charged surface: 127.396	Volume: 223
Hydrophobic surface: 166.581	Hydrophilic surface: 269.256

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.