MMsINC Database Search


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MMsINC code: MMs01881125

Type: Neutral
Formula: C₁₉H₂₁N₅O₃

SMILES:

o1nc2c(n1)c(N1CCCCC1)cc(Nc1cc(ccc1C)C)c2[N+](=O)[O-]

InChI:

InChI=1/C19H21N5O3/c1-12-6-7-13(2)14(10-12)20-15-11-16(23-8-4-3-5-9-23)17-18(22-27-21-17)19(15)24(25)26/h6-7,10-11,20H,3-5,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.749 kcal/mol

Physical Properties
Molecular Weight: 367.409 g/mol	logS: -5.56603	SlogP: 4.48174	Reactive groups: 0

Topological Properties
Globularity: 0.173828	Sterimol/B1: 2.1831	Sterimol/B2: 2.27659	Sterimol/B3: 5.95915
Sterimol/B4: 9.64901	Sterimol/L: 13.3665

Surface and Volume Properties
Accessible surface: 584.133	Positive charged surface: 336.826	Negative charged surface: 247.307	Volume: 336
Hydrophobic surface: 407.624	Hydrophilic surface: 176.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.