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MMsINC code: MMs03805651

Type: Ionized
Formula: C₁₅H₁₃N₄O₃-

SMILES:

O=C1N=C(NC(Cc2c3c([nH]c2)cccc3)C(=O)[O-])C=CN1

InChI:

InChI=1/C15H14N4O3/c20-14(21)12(18-13-5-6-16-15(22)19-13)7-9-8-17-11-4-2-1-3-10(9)11/h1-6,8,12,17H,7H2,(H,20,21)(H2,16,18,19,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3712 kcal/mol

Physical Properties
Molecular Weight: 297.294 g/mol	logS: -2.88338	SlogP: 0.05387	Reactive groups: 0

Topological Properties
Globularity: 0.135569	Sterimol/B1: 2.17591	Sterimol/B2: 5.04616	Sterimol/B3: 5.07735
Sterimol/B4: 5.57014	Sterimol/L: 13.5147

Surface and Volume Properties
Accessible surface: 495.375	Positive charged surface: 267.553	Negative charged surface: 224.915	Volume: 268.375
Hydrophobic surface: 291.248	Hydrophilic surface: 204.127

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

MMs03805650
PUBCHEM-ZINC06576298