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MMsINC code: MMs01903078

Type: Ionized
Formula: C₁₅H₁₄N₅O₃-

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)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.46747 kcal/mol

Physical Properties
Molecular Weight: 312.309 g/mol	logS: -3.34648	SlogP: -0.3433	Reactive groups: 0

Topological Properties
Globularity: 0.0932733	Sterimol/B1: 1.98119	Sterimol/B2: 4.28746	Sterimol/B3: 4.63974
Sterimol/B4: 5.52385	Sterimol/L: 16.7173

Surface and Volume Properties
Accessible surface: 530.507	Positive charged surface: 308.597	Negative charged surface: 221.909	Volume: 281.25
Hydrophobic surface: 300.71	Hydrophilic surface: 229.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01903077
IBS-ZINC04870217