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MMsINC code: MMs01806264

Type: Ionized
Formula: C₁₅H₁₇N₄O₄-

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)/p-1/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2522 kcal/mol

Physical Properties
Molecular Weight: 317.325 g/mol	logS: -3.55499	SlogP: 0.5644	Reactive groups: 0

Topological Properties
Globularity: 0.113602	Sterimol/B1: 2.31176	Sterimol/B2: 3.55748	Sterimol/B3: 3.88027
Sterimol/B4: 9.38108	Sterimol/L: 15.2094

Surface and Volume Properties
Accessible surface: 562.724	Positive charged surface: 306.051	Negative charged surface: 256.673	Volume: 288.75
Hydrophobic surface: 381.435	Hydrophilic surface: 181.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01806263
IBS-ZINC02218110