MMsINC Database Search


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MMsINC code: MMs00431995

Type: Neutral
Formula: C₁₃H₁₈N₄O₅

SMILES:

O=C(N(CCC)CCC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N

InChI:

InChI=1/C13H18N4O5/c1-3-5-15(6-4-2)13(18)10-7-9(16(19)20)8-11(12(10)14)17(21)22/h7-8H,3-6,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.503 kcal/mol

Physical Properties
Molecular Weight: 310.31 g/mol	logS: -3.78432	SlogP: 2.3474	Reactive groups: 0

Topological Properties
Globularity: 0.237019	Sterimol/B1: 3.61697	Sterimol/B2: 4.01068	Sterimol/B3: 5.36471
Sterimol/B4: 5.78473	Sterimol/L: 14.3841

Surface and Volume Properties
Accessible surface: 522.573	Positive charged surface: 271.312	Negative charged surface: 251.262	Volume: 275.125
Hydrophobic surface: 262.193	Hydrophilic surface: 260.38

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.