MMsINC Database Search


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MMsINC code: MMs02430640

Type: Neutral
Formula: C₁₀H₁₅N₃O₄

SMILES:

O1C(CO)C(O)CC1N1C(=CC(=NC1=O)N)C

InChI:

InChI=1/C10H15N3O4/c1-5-2-8(11)12-10(16)13(5)9-3-6(15)7(4-14)17-9/h2,6-7,9,14-15H,3-4H2,1H3,(H2,11,12,16)/t6-,7-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6783 kcal/mol

Physical Properties
Molecular Weight: 241.247 g/mol	logS: -0.78288	SlogP: -0.8488	Reactive groups: 0

Topological Properties
Globularity: 0.151572	Sterimol/B1: 1.969	Sterimol/B2: 3.581	Sterimol/B3: 4.42172
Sterimol/B4: 6.37338	Sterimol/L: 12.7712

Surface and Volume Properties
Accessible surface: 433.646	Positive charged surface: 307.296	Negative charged surface: 126.349	Volume: 214.75
Hydrophobic surface: 209.654	Hydrophilic surface: 223.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.