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MMsINC code: MMs03469299

Type: Neutral
Formula: C₁₄H₂₁N₅O₅

SMILES:

O1C(CO)C(N=[N+]=[N-])CC1N1C=C(COCCCC)C(=O)NC1=O

InChI:

InChI=1/C14H21N5O5/c1-2-3-4-23-8-9-6-19(14(22)16-13(9)21)12-5-10(17-18-15)11(7-20)24-12/h6,10-12,20H,2-5,7-8H2,1H3,(H,16,21,22)/t10-,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.7341 kcal/mol

Physical Properties
Molecular Weight: 339.352 g/mol	logS: -1.84105	SlogP: 1.025	Reactive groups: 1

Topological Properties
Globularity: 0.0850179	Sterimol/B1: 2.01114	Sterimol/B2: 4.60017	Sterimol/B3: 5.80974
Sterimol/B4: 8.38643	Sterimol/L: 16.8378

Surface and Volume Properties
Accessible surface: 607.827	Positive charged surface: 401.239	Negative charged surface: 206.588	Volume: 305
Hydrophobic surface: 331.626	Hydrophilic surface: 276.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.