MMsINC Database Search


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MMsINC code: MMs02290698

Type: Neutral
Formula: C₁₄H₁₃N₃O₃

SMILES:

O1Cc2c(nc(nc2)NC(C(O)=O)C)-c2c1cccc2

InChI:

InChI=1/C14H13N3O3/c1-8(13(18)19)16-14-15-6-9-7-20-11-5-3-2-4-10(11)12(9)17-14/h2-6,8H,7H2,1H3,(H,18,19)(H,15,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3552 kcal/mol

Physical Properties
Molecular Weight: 271.276 g/mol	logS: -3.57695	SlogP: 2.1874	Reactive groups: 0

Topological Properties
Globularity: 0.0404728	Sterimol/B1: 2.09489	Sterimol/B2: 4.12054	Sterimol/B3: 4.55243
Sterimol/B4: 5.05736	Sterimol/L: 15.3437

Surface and Volume Properties
Accessible surface: 491.349	Positive charged surface: 322.214	Negative charged surface: 164.295	Volume: 246
Hydrophobic surface: 309.83	Hydrophilic surface: 181.519

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02290699
NCID-ZINC01651210