MMsINC Database Search


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MMsINC code: MMs00523110

Type: Neutral
Formula: C₁₇H₂₁N₅O₄

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)CCCn1nc(C)c([N+](=O)[O-])c1C

InChI:

InChI=1/C17H21N5O4/c1-11-17(22(25)26)12(2)21(20-11)10-4-5-16(24)19-15-8-6-14(7-9-15)18-13(3)23/h6-9H,4-5,10H2,1-3H3,(H,18,23)(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1066 kcal/mol

Physical Properties
Molecular Weight: 359.386 g/mol	logS: -3.42151	SlogP: 3.05184	Reactive groups: 0

Topological Properties
Globularity: 0.0595436	Sterimol/B1: 2.41343	Sterimol/B2: 2.5476	Sterimol/B3: 5.93916
Sterimol/B4: 5.95378	Sterimol/L: 20.5275

Surface and Volume Properties
Accessible surface: 652.65	Positive charged surface: 382.577	Negative charged surface: 270.073	Volume: 332
Hydrophobic surface: 461.439	Hydrophilic surface: 191.211

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

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: no related molecules available.