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MMsINC code: MMs01903077

Type: Neutral
Formula: C₁₅H₁₅N₅O₃

SMILES:

O=C1NC(=Nc2ncn(c12)Cc1ccccc1)NC(C(O)=O)C

InChI:

InChI=1/C15H15N5O3/c1-9(14(22)23)17-15-18-12-11(13(21)19-15)20(8-16-12)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,22,23)(H2,17,18,19,21)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.65826 kcal/mol

Physical Properties
Molecular Weight: 313.317 g/mol	logS: -3.08603	SlogP: 0.9914	Reactive groups: 0

Topological Properties
Globularity: 0.0961595	Sterimol/B1: 2.06403	Sterimol/B2: 4.30071	Sterimol/B3: 5.09029
Sterimol/B4: 5.59494	Sterimol/L: 16.3282

Surface and Volume Properties
Accessible surface: 532.269	Positive charged surface: 335.575	Negative charged surface: 196.694	Volume: 280.375
Hydrophobic surface: 291.76	Hydrophilic surface: 240.509

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01903078
IBS-ZINC04870217