MMsINC Database Search


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MMsINC code: MMs02315356

Type: Neutral
Formula: C₁₄H₁₃N₅O₂

SMILES:

OC(=O)CNc1ncnc2n(cnc12)Cc1ccccc1

InChI:

InChI=1/C14H13N5O2/c20-11(21)6-15-13-12-14(17-8-16-13)19(9-18-12)7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,20,21)(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6036 kcal/mol

Physical Properties
Molecular Weight: 283.291 g/mol	logS: -3.23741	SlogP: 1.6375	Reactive groups: 0

Topological Properties
Globularity: 0.0928672	Sterimol/B1: 2.31901	Sterimol/B2: 4.05719	Sterimol/B3: 5.06065
Sterimol/B4: 5.54993	Sterimol/L: 15.8531

Surface and Volume Properties
Accessible surface: 515.529	Positive charged surface: 349.773	Negative charged surface: 165.756	Volume: 259.875
Hydrophobic surface: 306.759	Hydrophilic surface: 208.77

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02315357
NCID-ZINC01681444