MMsINC Database Search


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MMsINC code: MMs02265986

Type: Neutral
Formula: C₁₄H₁₅BrN₄O

SMILES:

Brc1ccc(cc1)-c1nc2N(CN(Cc2[n+]([O-])c1)C)C

InChI:

InChI=1/C14H15BrN4O/c1-17-8-13-14(18(2)9-17)16-12(7-19(13)20)10-3-5-11(15)6-4-10/h3-7H,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8246 kcal/mol

Physical Properties
Molecular Weight: 335.205 g/mol	logS: -2.80484	SlogP: 2.25	Reactive groups: 0

Topological Properties
Globularity: 0.0180188	Sterimol/B1: 2.20259	Sterimol/B2: 3.20808	Sterimol/B3: 4.77361
Sterimol/B4: 5.26113	Sterimol/L: 16.5305

Surface and Volume Properties
Accessible surface: 515.145	Positive charged surface: 283.192	Negative charged surface: 227.014	Volume: 275.75
Hydrophobic surface: 443.647	Hydrophilic surface: 71.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.