MMsINC Database Search


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MMsINC code: MMs00272239

Type: Neutral
Formula: C₁₀H₁₃N₃O₂

SMILES:

O(C)c1cc2[nH]c(nc2cc1)NCCO

InChI:

InChI=1/C10H13N3O2/c1-15-7-2-3-8-9(6-7)13-10(12-8)11-4-5-14/h2-3,6,14H,4-5H2,1H3,(H2,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1821 kcal/mol

Physical Properties
Molecular Weight: 207.233 g/mol	logS: -2.05062	SlogP: 0.9757	Reactive groups: 0

Topological Properties
Globularity: 0.0163029	Sterimol/B1: 2.61846	Sterimol/B2: 2.70356	Sterimol/B3: 3.19376
Sterimol/B4: 4.71333	Sterimol/L: 15.3886

Surface and Volume Properties
Accessible surface: 434.93	Positive charged surface: 326.449	Negative charged surface: 108.481	Volume: 197.875
Hydrophobic surface: 293.312	Hydrophilic surface: 141.618

Pharmacophoric Properties
Hydrogen bond donors: 4	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.