MMsINC Database Search


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MMsINC code: MMs03782827

Type: Neutral
Formula: C₁₁H₁₃N₃O₃

SMILES:

O1C(n2c3ncncc3cc2)C(O)CC1CO

InChI:

InChI=1/C11H13N3O3/c15-5-8-3-9(16)11(17-8)14-2-1-7-4-12-6-13-10(7)14/h1-2,4,6,8-9,11,15-16H,3,5H2/t8-,9-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8008 kcal/mol

Physical Properties
Molecular Weight: 235.243 g/mol	logS: -1.67761	SlogP: 0.1675	Reactive groups: 0

Topological Properties
Globularity: 0.105724	Sterimol/B1: 2.43996	Sterimol/B2: 3.14543	Sterimol/B3: 3.72792
Sterimol/B4: 5.97792	Sterimol/L: 12.9995

Surface and Volume Properties
Accessible surface: 435.275	Positive charged surface: 332.237	Negative charged surface: 98.3123	Volume: 215.125
Hydrophobic surface: 263.254	Hydrophilic surface: 172.021

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.