MMsINC Database Search


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MMsINC code: MMs02482988

Type: Neutral
Formula: C₁₀H₁₃N₅O₄

SMILES:

O1C(CO)C(O)CC1n1c2NC(=O)N=C(N)c2nc1

InChI:

InChI=1/C10H13N5O4/c11-8-7-9(14-10(18)13-8)15(3-12-7)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5-,6+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.204 kcal/mol

Physical Properties
Molecular Weight: 267.245 g/mol	logS: -1.06997	SlogP: -1.1299	Reactive groups: 0

Topological Properties
Globularity: 0.0682652	Sterimol/B1: 2.53456	Sterimol/B2: 3.02748	Sterimol/B3: 3.61045
Sterimol/B4: 5.7664	Sterimol/L: 12.9796

Surface and Volume Properties
Accessible surface: 445.808	Positive charged surface: 315.429	Negative charged surface: 130.379	Volume: 220.875
Hydrophobic surface: 158.285	Hydrophilic surface: 287.523

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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.