MMsINC Database Search


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MMsINC code: MMs02464965

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(C(O)C(O)C1CO)c1[nH]c2N=CNC(=O)c2n1

InChI:

InChI=1/C10H12N4O5/c15-1-3-5(16)6(17)7(19-3)9-13-4-8(14-9)11-2-12-10(4)18/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9572 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.64537	SlogP: -1.9376	Reactive groups: 0

Topological Properties
Globularity: 0.0763053	Sterimol/B1: 3.0191	Sterimol/B2: 3.21387	Sterimol/B3: 3.72838
Sterimol/B4: 5.24731	Sterimol/L: 13.7374

Surface and Volume Properties
Accessible surface: 451.527	Positive charged surface: 323.817	Negative charged surface: 127.71	Volume: 217
Hydrophobic surface: 150.109	Hydrophilic surface: 301.418

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 8	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.