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MMsINC code: MMs03524129

Type: Neutral
Formula: C₁₄H₁₅N₃O₄

SMILES:

O=C1N(C=Nc2c1cccc2)CCC(=O)NC(C(O)=O)C

InChI:

InChI=1/C14H15N3O4/c1-9(14(20)21)16-12(18)6-7-17-8-15-11-5-3-2-4-10(11)13(17)19/h2-5,8-9H,6-7H2,1H3,(H,16,18)(H,20,21)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4399 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -2.35928	SlogP: 0.7816	Reactive groups: 0

Topological Properties
Globularity: 0.0468662	Sterimol/B1: 2.57243	Sterimol/B2: 3.22009	Sterimol/B3: 3.92878
Sterimol/B4: 5.47596	Sterimol/L: 17.4584

Surface and Volume Properties
Accessible surface: 525.326	Positive charged surface: 329.185	Negative charged surface: 196.14	Volume: 263.75
Hydrophobic surface: 305.919	Hydrophilic surface: 219.407

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

MMs03524130
PUBCHEM-ZINC06071294