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MMsINC code: MMs01185708

Type: Ionized
Formula: C₁₆H₁₈N₃O₄-

SMILES:

O1CCCC1Cn1c2c(nc1CNC(=O)C)cc(cc2)C(=O)[O-]

InChI:

InChI=1/C16H19N3O4/c1-10(20)17-8-15-18-13-7-11(16(21)22)4-5-14(13)19(15)9-12-3-2-6-23-12/h4-5,7,12H,2-3,6,8-9H2,1H3,(H,17,20)(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9662 kcal/mol

Physical Properties
Molecular Weight: 316.337 g/mol	logS: -2.60877	SlogP: 0.7477	Reactive groups: 0

Topological Properties
Globularity: 0.0734441	Sterimol/B1: 2.28751	Sterimol/B2: 3.18142	Sterimol/B3: 4.60717
Sterimol/B4: 7.30041	Sterimol/L: 14.8986

Surface and Volume Properties
Accessible surface: 526.671	Positive charged surface: 316.604	Negative charged surface: 210.066	Volume: 292
Hydrophobic surface: 355.605	Hydrophilic surface: 171.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01185707
COMGENEX-ZINC06690364