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MMsINC code: MMs01806261

Type: Neutral
Formula: C₁₅H₁₈N₄O₄

SMILES:

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

InChI:

InChI=1/C15H18N4O4/c1-3-6-12(13(20)16-9(2)15(22)23)19-14(21)10-7-4-5-8-11(10)17-18-19/h4-5,7-9,12H,3,6H2,1-2H3,(H,16,20)(H,22,23)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5061 kcal/mol

Physical Properties
Molecular Weight: 318.333 g/mol	logS: -3.29454	SlogP: 1.8991	Reactive groups: 0

Topological Properties
Globularity: 0.0934096	Sterimol/B1: 2.21134	Sterimol/B2: 3.90673	Sterimol/B3: 3.97394
Sterimol/B4: 8.8927	Sterimol/L: 16.3835

Surface and Volume Properties
Accessible surface: 559.463	Positive charged surface: 327.268	Negative charged surface: 232.195	Volume: 290.375
Hydrophobic surface: 367.803	Hydrophilic surface: 191.66

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01806262
IBS-ZINC02218109