MMsINC Database Search


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MMsINC code: MMs03386822

Type: Neutral
Formula: C₁₄H₁₆N₅O₂+

SMILES:

O=C1N=C(Nc2[nH]c[n+](c12)Cc1ccccc1)NCCO

InChI:

InChI=1/C14H15N5O2/c20-7-6-15-14-17-12-11(13(21)18-14)19(9-16-12)8-10-4-2-1-3-5-10/h1-5,9,20H,6-8H2,(H2,15,17,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0936 kcal/mol

Physical Properties
Molecular Weight: 286.315 g/mol	logS: -2.53605	SlogP: 0.1205	Reactive groups: 0

Topological Properties
Globularity: 0.073236	Sterimol/B1: 2.2089	Sterimol/B2: 2.81515	Sterimol/B3: 4.79337
Sterimol/B4: 7.08879	Sterimol/L: 15.3534

Surface and Volume Properties
Accessible surface: 518.662	Positive charged surface: 385.193	Negative charged surface: 133.469	Volume: 265.5
Hydrophobic surface: 296.392	Hydrophilic surface: 222.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.