MMsINC Database Search


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MMsINC code: MMs02796405

Type: Neutral
Formula: C₁₀H₁₁N₅O₄

SMILES:

O1C2n3c4ncnc(N)c4nc3OC2C(O)C1CO

InChI:

InChI=1/C10H11N5O4/c11-7-4-8(13-2-12-7)15-9-6(19-10(15)14-4)5(17)3(1-16)18-9/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5-,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4875 kcal/mol

Physical Properties
Molecular Weight: 265.229 g/mol	logS: -1.96618	SlogP: -1.4844	Reactive groups: 0

Topological Properties
Globularity: 0.140522	Sterimol/B1: 2.26958	Sterimol/B2: 3.32223	Sterimol/B3: 5.06717
Sterimol/B4: 5.15849	Sterimol/L: 13.0237

Surface and Volume Properties
Accessible surface: 446.361	Positive charged surface: 335.112	Negative charged surface: 111.249	Volume: 215.25
Hydrophobic surface: 139.132	Hydrophilic surface: 307.229

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.