MMsINC Database Search


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MMsINC code: MMs01913801

Type: Neutral
Formula: C₁₁H₁₈N₆O₄

SMILES:

O1CCCC1CNc1nc(NCCO)c([N+](=O)[O-])c(n1)N

InChI:

InChI=1/C11H18N6O4/c12-9-8(17(19)20)10(13-3-4-18)16-11(15-9)14-6-7-2-1-5-21-7/h7,18H,1-6H2,(H4,12,13,14,15,16)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0064 kcal/mol

Physical Properties
Molecular Weight: 298.303 g/mol	logS: -2.10851	SlogP: -0.0379	Reactive groups: 0

Topological Properties
Globularity: 0.0372788	Sterimol/B1: 2.82396	Sterimol/B2: 3.60974	Sterimol/B3: 4.61758
Sterimol/B4: 6.04087	Sterimol/L: 16.0131

Surface and Volume Properties
Accessible surface: 550.869	Positive charged surface: 408.292	Negative charged surface: 142.577	Volume: 261
Hydrophobic surface: 282.852	Hydrophilic surface: 268.017

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.