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MMsINC code: MMs02851132

Type: Ionized
Formula: C₁₁H₁₆N₅O₄+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN1CC[NH2+]CC1

InChI:

InChI=1/C11H15N5O4/c17-10(8-15-5-3-12-4-6-15)14-13-7-9-1-2-11(20-9)16(18)19/h1-2,7,12H,3-6,8H2,(H,14,17)/p+1/b13-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.982 kcal/mol

Physical Properties
Molecular Weight: 282.28 g/mol	logS: -2.41259	SlogP: -1.4831	Reactive groups: 0

Topological Properties
Globularity: 0.0362133	Sterimol/B1: 2.45842	Sterimol/B2: 2.46251	Sterimol/B3: 3.78725
Sterimol/B4: 5.86588	Sterimol/L: 17.1561

Surface and Volume Properties
Accessible surface: 532.048	Positive charged surface: 356.859	Negative charged surface: 175.189	Volume: 251.875
Hydrophobic surface: 279.571	Hydrophilic surface: 252.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02851131
PUBCHEM-ZINC02014484