MMsINC Database Search


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MMsINC code: MMs03826678

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

OCC(NC(=O)c1[nH]cnc1)C(=O)Nc1cc2c(nccc2)cc1

InChI:

InChI=1/C16H15N5O3/c22-8-14(21-15(23)13-7-17-9-19-13)16(24)20-11-3-4-12-10(6-11)2-1-5-18-12/h1-7,9,14,22H,8H2,(H,17,19)(H,20,24)(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7306 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -2.67058	SlogP: 0.6873	Reactive groups: 0

Topological Properties
Globularity: 0.0381303	Sterimol/B1: 2.51862	Sterimol/B2: 3.06494	Sterimol/B3: 3.72957
Sterimol/B4: 7.23607	Sterimol/L: 17.2276

Surface and Volume Properties
Accessible surface: 566.781	Positive charged surface: 391.424	Negative charged surface: 170.172	Volume: 293.125
Hydrophobic surface: 382.866	Hydrophilic surface: 183.915

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.