MMsINC Database Search


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MMsINC code: MMs02899093

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OC(=O)c1c2c(ncnc2NCCCO)ccc1

InChI:

InChI=1/C12H13N3O3/c16-6-2-5-13-11-10-8(12(17)18)3-1-4-9(10)14-7-15-11/h1,3-4,7,16H,2,5-6H2,(H,17,18)(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2509 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.21077	SlogP: 1.1223	Reactive groups: 0

Topological Properties
Globularity: 0.0258989	Sterimol/B1: 2.74346	Sterimol/B2: 2.94835	Sterimol/B3: 3.50348
Sterimol/B4: 6.29036	Sterimol/L: 14.475

Surface and Volume Properties
Accessible surface: 454.358	Positive charged surface: 303.942	Negative charged surface: 145.287	Volume: 223.125
Hydrophobic surface: 254.704	Hydrophilic surface: 199.654

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02899094
PUBCHEM-ZINC02548176