MMsINC Database Search


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MMsINC code: MMs00562778

Type: Neutral
Formula: C₁₀H₁₁N₅O₂

SMILES:

O(C)c1nc(nc(OC)n1)Nc1ncccc1

InChI:

InChI=1/C10H11N5O2/c1-16-9-13-8(14-10(15-9)17-2)12-7-5-3-4-6-11-7/h3-6H,1-2H3,(H,11,12,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-16.5954 kcal/mol

Physical Properties
Molecular Weight: 233.231 g/mol	logS: -3.02962	SlogP: 1.0274	Reactive groups: 0

Topological Properties
Globularity: 0.0100381	Sterimol/B1: 2.37255	Sterimol/B2: 2.40316	Sterimol/B3: 2.44909
Sterimol/B4: 6.71416	Sterimol/L: 14.1452

Surface and Volume Properties
Accessible surface: 450.525	Positive charged surface: 349.093	Negative charged surface: 101.432	Volume: 212.5
Hydrophobic surface: 330.558	Hydrophilic surface: 119.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.